tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene

C286H391Cl7F18O4 — CID 157453137

IUPACtert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CCOc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)c(C)c1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/3C12H15F3.2C12H18O.5C11H15Cl.C11H13F3.5C11H15F.C11H16O.4C11H16.2C10H13Cl.C10H13F.C10H14O.C10H14/c3*1-8-7-9(12(13,14)15)5-6-10(8)11(2,3)4;1-9-8-10(13-5)6-7-11(9)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;3*1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;3*1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(12-4)8-6-9;3*1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9/h3*5-7H,1-4H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5*5-7H,1-4H3;4-7H,1-3H3;5*5-7H,1-4H3;5-8H,1-4H3;4*5-8H,1-4H3;3*4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3
InChIKeyBTAMFQACMWYNGL-UHFFFAOYSA-N
MW4483.40 g/mol
LogP92.74
Rot. Bonds4

About tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene

tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene (PubChem CID 157453137) has the molecular formula C286H391Cl7F18O4 and a molecular weight of 4483.40 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene
PubChem CID157453137
Molecular FormulaC286H391Cl7F18O4
Molecular Weight4483.40 g/mol
Exact Mass4476.79
IUPAC Nametert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CCOc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)c(C)c1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/3C12H15F3.2C12H18O.5C11H15Cl.C11H13F3.5C11H15F.C11H16O.4C11H16.2C10H13Cl.C10H13F.C10H14O.C10H14/c3*1-8-7-9(12(13,14)15)5-6-10(8)11(2,3)4;1-9-8-10(13-5)6-7-11(9)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;3*1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;3*1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(12-4)8-6-9;3*1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9/h3*5-7H,1-4H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5*5-7H,1-4H3;4-7H,1-3H3;5*5-7H,1-4H3;5-8H,1-4H3;4*5-8H,1-4H3;3*4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3
InChIKeyBTAMFQACMWYNGL-UHFFFAOYSA-N
XLogP92.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms315
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004483.40
LogP ≤ 592.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene?
The IUPAC name of tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene (CID 157453137) is tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene is CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CCOc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)c(C)c1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(C(F)(F)F)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1cc(F)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene?
The InChIKey is BTAMFQACMWYNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15F3.2C12H18O.5C11H15Cl.C11H13F3.5C11H15F.C11H16O.4C11H16.2C10H13Cl.C10H13F.C10H14O.C10H14/c3*1-8-7-9(12(13,14)15)5-6-10(8)11(2,3)4;1-9-8-10(13-5)6-7-11(9)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;3*1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;3*1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(12-4)8-6-9;3*1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9/h3*5-7H,1-4H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5*5-7H,1-4H3;4-7H,1-3H3;5*5-7H,1-4H3;5-8H,1-4H3;4*5-8H,1-4H3;3*4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene?
tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene has a molecular weight of 4483.40 g/mol, XLogP of 92.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;tris(1-tert-butyl-4-chloro-2-methylbenzene);bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-4-ethoxybenzene;1-tert-butyl-4-fluorobenzene;tris(1-tert-butyl-4-fluoro-2-methylbenzene);bis(4-tert-butyl-1-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;1-tert-butyl-2-methylbenzene;tris(1-tert-butyl-4-methylbenzene);tris(1-tert-butyl-2-methyl-4-(trifluoromethyl)benzene);4-tert-butylphenol;1-tert-butyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 157453137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).