1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene

C16H23F3 — CID 146270322

IUPAC1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene
SMILESCCCCC(C)(CC)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C16H23F3/c1-5-7-10-15(4,6-2)13-9-8-12(3)14(11-13)16(17,18)19/h8-9,11H,5-7,10H2,1-4H3
InChIKeyGJCGNSAYZFSTSV-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.87
Rot. Bonds5

About 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene

1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene (PubChem CID 146270322) has the molecular formula C16H23F3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene
PubChem CID146270322
Molecular FormulaC16H23F3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene
SMILESCCCCC(C)(CC)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C16H23F3/c1-5-7-10-15(4,6-2)13-9-8-12(3)14(11-13)16(17,18)19/h8-9,11H,5-7,10H2,1-4H3
InChIKeyGJCGNSAYZFSTSV-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-methylheptan-3-yl)-4-(trifluoromethyl)benzene
CID 146621194
1-bromo-3-(3-methylnonan-3-yl)benzene
CID 134535746
1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880
1-fluoro-4-methyl-2-(3-methyloctan-3-yl)benzene
CID 134457118
2-(4-fluoro-2-methylphenyl)-2-methylhexan-1-ol
CID 67800857
N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455402
1-(5-chloro-2-methylphenyl)-1-fluoropentan-1-ol
CID 59875248
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977
1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
CID 146324258
1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol
CID 159636901
4-tert-butyl-1-(1,1-difluoropropyl)-2-methylbenzene
CID 116841304
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 87917003

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene (CID 146270322) is 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene is CCCCC(C)(CC)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene?
The InChIKey is GJCGNSAYZFSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3/c1-5-7-10-15(4,6-2)13-9-8-12(3)14(11-13)16(17,18)19/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene?
1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene has a molecular weight of 272.35 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 146270322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).