1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol

C93H120Cl2F4O3 — CID 157335607

IUPAC1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol
SMILESC#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(O)c1.Cc1cc(C(C)(C)C)ccc1O.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(Oc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C17H20O.C12H14.C11H12ClF3.C11H15F.C11H16O.C11H16.C10H13Cl.C10H14O/c1-13-8-10-15(11-9-13)18-16-7-5-6-14(12-16)17(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;1-10(2,3)7-4-5-9(12)8(6-7)11(13,14)15;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9-5-7-10(8-6-9)11(2,3)4;2*1-10(2,3)8-5-4-6-9(11)7-8/h5-12H,1-4H3;1,6-9H,2-4H3;4-6H,1-3H3;5-7H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3
InChIKeyBFUNSEMLOIZOTE-UHFFFAOYSA-N
MW1432.88 g/mol
LogP28.76
Rot. Bonds2

About 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol

1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol (PubChem CID 157335607) has the molecular formula C93H120Cl2F4O3 and a molecular weight of 1432.88 g/mol. Its IUPAC name is 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol.

Molecular Properties

Compound Name1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol
PubChem CID157335607
Molecular FormulaC93H120Cl2F4O3
Molecular Weight1432.88 g/mol
Exact Mass1430.86
IUPAC Name1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol
SMILESC#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(O)c1.Cc1cc(C(C)(C)C)ccc1O.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(Oc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C17H20O.C12H14.C11H12ClF3.C11H15F.C11H16O.C11H16.C10H13Cl.C10H14O/c1-13-8-10-15(11-9-13)18-16-7-5-6-14(12-16)17(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;1-10(2,3)7-4-5-9(12)8(6-7)11(13,14)15;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9-5-7-10(8-6-9)11(2,3)4;2*1-10(2,3)8-5-4-6-9(11)7-8/h5-12H,1-4H3;1,6-9H,2-4H3;4-6H,1-3H3;5-7H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3
InChIKeyBFUNSEMLOIZOTE-UHFFFAOYSA-N
XLogP28.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.88
LogP ≤ 528.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol?
The IUPAC name of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol (CID 157335607) is 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol.
What is the SMILES notation for 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol?
The canonical SMILES for 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol is C#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(O)c1.Cc1cc(C(C)(C)C)ccc1O.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(Oc2cccc(C(C)(C)C)c2)cc1.
What is the InChIKey of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol?
The InChIKey is BFUNSEMLOIZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O.C12H14.C11H12ClF3.C11H15F.C11H16O.C11H16.C10H13Cl.C10H14O/c1-13-8-10-15(11-9-13)18-16-7-5-6-14(12-16)17(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;1-10(2,3)7-4-5-9(12)8(6-7)11(13,14)15;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9-5-7-10(8-6-9)11(2,3)4;2*1-10(2,3)8-5-4-6-9(11)7-8/h5-12H,1-4H3;1,6-9H,2-4H3;4-6H,1-3H3;5-7H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3.
What are the key properties of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol?
1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol has a molecular weight of 1432.88 g/mol, XLogP of 28.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chlorobenzene;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-2-methylphenol;1-tert-butyl-3-(4-methylphenoxy)benzene;3-tert-butylphenol is sourced from PubChem (CID 157335607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).