1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene

C15H21F3 — CID 146324258

IUPAC1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
SMILESCCCCC(C)(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3/c1-4-5-10-14(2,3)11-12-6-8-13(9-7-12)15(16,17)18/h6-9H,4-5,10-11H2,1-3H3
InChIKeyAVJHQRRHAOECRH-UHFFFAOYSA-N
MW258.33 g/mol
LogP5.46
Rot. Bonds5

About 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene

1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene (PubChem CID 146324258) has the molecular formula C15H21F3 and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
PubChem CID146324258
Molecular FormulaC15H21F3
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
SMILESCCCCC(C)(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3/c1-4-5-10-14(2,3)11-12-6-8-13(9-7-12)15(16,17)18/h6-9H,4-5,10-11H2,1-3H3
InChIKeyAVJHQRRHAOECRH-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62740976
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
1-(3-methylheptan-3-yl)-4-(trifluoromethyl)benzene
CID 146621194
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
CID 79447195
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 116557035
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene (CID 146324258) is 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene is CCCCC(C)(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene?
The InChIKey is AVJHQRRHAOECRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3/c1-4-5-10-14(2,3)11-12-6-8-13(9-7-12)15(16,17)18/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene?
1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene has a molecular weight of 258.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 146324258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).