tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene

C43H58ClF3 — CID 164960189

IUPACtert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H15Cl.C11H13F3.C11H16.C10H14/c1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyBSRJZVDBAZLZDK-UHFFFAOYSA-N
MW667.38 g/mol
LogP14.23
Rot. Bonds

About tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene

tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 164960189) has the molecular formula C43H58ClF3 and a molecular weight of 667.38 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Nametert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene
PubChem CID164960189
Molecular FormulaC43H58ClF3
Molecular Weight667.38 g/mol
Exact Mass666.42
IUPAC Nametert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H15Cl.C11H13F3.C11H16.C10H14/c1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyBSRJZVDBAZLZDK-UHFFFAOYSA-N
XLogP14.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.38
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-4-(2-fluoropropan-2-yl)-2-methylbenzene
CID 166786212
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
CID 160780104
2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane
CID 157262280
ethane;toluene;trifluoromethylbenzene
CID 161105309
tris(tert-butylbenzene);ethane;toluene
CID 158234120
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
CID 159374079

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene (CID 164960189) is tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is BSRJZVDBAZLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C11H13F3.C11H16.C10H14/c1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 667.38 g/mol, XLogP of 14.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 164960189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).