1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene

C16H13Cl2F3 — CID 115484622

IUPAC1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Cl)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H13Cl2F3/c1-9-6-13(14(17)7-10(9)2)15(18)11-4-3-5-12(8-11)16(19,20)21/h3-8,15H,1-2H3
InChIKeyWLSNYUFUNZPGLO-UHFFFAOYSA-N
MW333.18 g/mol
LogP6.30
Rot. Bonds2

About 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene

1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene (PubChem CID 115484622) has the molecular formula C16H13Cl2F3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene
PubChem CID115484622
Molecular FormulaC16H13Cl2F3
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Cl)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H13Cl2F3/c1-9-6-13(14(17)7-10(9)2)15(18)11-4-3-5-12(8-11)16(19,20)21/h3-8,15H,1-2H3
InChIKeyWLSNYUFUNZPGLO-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.18
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
CID 79725024
2,4-dichloro-1-[chloro-[3-(trifluoromethyl)phenyl]methyl]benzene
CID 63443935
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43107164
[(3-chloro-4-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105301346
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413
1-chloro-2-[chloro-(3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432995
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
trichloro-[1-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 22373348

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene?
The IUPAC name of 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene (CID 115484622) is 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene?
The canonical SMILES for 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene is Cc1cc(Cl)c(C(Cl)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene?
The InChIKey is WLSNYUFUNZPGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3/c1-9-6-13(14(17)7-10(9)2)15(18)11-4-3-5-12(8-11)16(19,20)21/h3-8,15H,1-2H3.
What are the key properties of 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene?
1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene has a molecular weight of 333.18 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene is sourced from PubChem (CID 115484622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).