1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene

C13H17F3 — CID 131994698

IUPAC1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
SMILESCc1ccc(C(C(C)(C)F)C(C)(F)F)cc1
InChIInChI=1S/C13H17F3/c1-9-5-7-10(8-6-9)11(12(2,3)14)13(4,15)16/h5-8,11H,1-4H3
InChIKeyMIOIALJCCKXYBF-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.48
Rot. Bonds3

About 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene

1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene (PubChem CID 131994698) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
PubChem CID131994698
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
SMILESCc1ccc(C(C(C)(C)F)C(C)(F)F)cc1
InChIInChI=1S/C13H17F3/c1-9-5-7-10(8-6-9)11(12(2,3)14)13(4,15)16/h5-8,11H,1-4H3
InChIKeyMIOIALJCCKXYBF-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
CID 165055887
1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
CID 23234190
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
CID 143322905
CID 143322905
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
2-methyl-3-(4-methylphenyl)butan-2-amine
CID 137466082

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene?
The IUPAC name of 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene (CID 131994698) is 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene.
What is the SMILES notation for 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene?
The canonical SMILES for 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene is Cc1ccc(C(C(C)(C)F)C(C)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene?
The InChIKey is MIOIALJCCKXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3/c1-9-5-7-10(8-6-9)11(12(2,3)14)13(4,15)16/h5-8,11H,1-4H3.
What are the key properties of 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene?
1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene has a molecular weight of 230.27 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene is sourced from PubChem (CID 131994698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).