1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene

C13H17F3 — CID 123349575

IUPAC1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene
SMILESCCCC(C)(c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H17F3/c1-4-9-12(3,13(14,15)16)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyGAGBQCBRAKBSQR-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.62
Rot. Bonds3

About 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene

1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene (PubChem CID 123349575) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene
PubChem CID123349575
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene
SMILESCCCC(C)(c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H17F3/c1-4-9-12(3,13(14,15)16)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyGAGBQCBRAKBSQR-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[3,4-dimethyl-4-(4-methylphenyl)hexan-3-yl]-4-methylbenzene
CID 22277896
1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)butan-2-yl]benzene
CID 154521718
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157463661
butane;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 159232750
(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine
CID 129375642
1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
1-(4,7-dimethyloctan-4-yl)-4-methylbenzene
CID 142145973
1-fluoro-1-(4-methylphenyl)ethanethiol
CID 145074057
1-(1,1-difluoro-2,2-dimethylpropyl)-4-methylbenzene
CID 22261761
1-tert-butyl-4-methylbenzene
CID 163486601
4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol
CID 166880651
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene?
The IUPAC name of 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene (CID 123349575) is 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene is CCCC(C)(c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene?
The InChIKey is GAGBQCBRAKBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3/c1-4-9-12(3,13(14,15)16)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene?
1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene has a molecular weight of 230.27 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene is sourced from PubChem (CID 123349575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).