1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene

C16H13ClF4 — CID 63430183

IUPAC1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene
SMILESCc1ccc(C(Cl)c2ccc(F)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H13ClF4/c1-9-3-5-12(10(2)7-9)15(17)11-4-6-14(18)13(8-11)16(19,20)21/h3-8,15H,1-2H3
InChIKeyFUXYWLPVCRFKHY-UHFFFAOYSA-N
MW316.73 g/mol
LogP5.79
Rot. Bonds2

About 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene

1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene (PubChem CID 63430183) has the molecular formula C16H13ClF4 and a molecular weight of 316.73 g/mol. Its IUPAC name is 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene
PubChem CID63430183
Molecular FormulaC16H13ClF4
Molecular Weight316.73 g/mol
Exact Mass316.06
IUPAC Name1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene
SMILESCc1ccc(C(Cl)c2ccc(F)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H13ClF4/c1-9-3-5-12(10(2)7-9)15(17)11-4-6-14(18)13(8-11)16(19,20)21/h3-8,15H,1-2H3
InChIKeyFUXYWLPVCRFKHY-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.73
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene 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

4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
(2,4-dimethylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
CID 107287245
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
[4-fluoro-3-(trifluoromethyl)phenyl]-(3-methylphenyl)methanamine
CID 115790064
1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene
CID 122213084
2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879841
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]-2,5-difluorobenzene
CID 82771221
5-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429922
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477595

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene (CID 63430183) is 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene is Cc1ccc(C(Cl)c2ccc(F)c(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene?
The InChIKey is FUXYWLPVCRFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4/c1-9-3-5-12(10(2)7-9)15(17)11-4-6-14(18)13(8-11)16(19,20)21/h3-8,15H,1-2H3.
What are the key properties of 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene?
1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene has a molecular weight of 316.73 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene is sourced from PubChem (CID 63430183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).