2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene

C15H12ClF3 — CID 82815468

IUPAC2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(Cl)Cc2cccc(F)c2)c1F
InChIInChI=1S/C15H12ClF3/c1-9-5-6-13(18)14(15(9)19)12(16)8-10-3-2-4-11(17)7-10/h2-7,12H,8H2,1H3
InChIKeySMLLPEJFQWLCAW-UHFFFAOYSA-N
MW284.71 g/mol
LogP4.93
Rot. Bonds3

About 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene

2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82815468) has the molecular formula C15H12ClF3 and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene
PubChem CID82815468
Molecular FormulaC15H12ClF3
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(Cl)Cc2cccc(F)c2)c1F
InChIInChI=1S/C15H12ClF3/c1-9-5-6-13(18)14(15(9)19)12(16)8-10-3-2-4-11(17)7-10/h2-7,12H,8H2,1H3
InChIKeySMLLPEJFQWLCAW-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene 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

2-(1-chloro-2-phenylethyl)-1,3-difluoro-4-methylbenzene
CID 82815838
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
4-[2-chloro-2-(2,6-difluoro-3-methylphenyl)ethyl]pyridine
CID 82818631
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427344
2-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-difluorobenzene
CID 63542188
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3,5-dimethylbenzene
CID 55225396
1,4-dichloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]benzene
CID 63436776
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890576
2-chloro-3-[1-chloro-2-(3-fluorophenyl)ethyl]furan
CID 106689750
4-chloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]-1-methoxybenzene
CID 63542483
2-[1-chloro-2-(3-fluorophenyl)ethyl]furan
CID 63016663
2-(3,4-dichlorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanol
CID 82816292

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene (CID 82815468) is 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene is Cc1ccc(F)c(C(Cl)Cc2cccc(F)c2)c1F.
What is the InChIKey of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is SMLLPEJFQWLCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3/c1-9-5-6-13(18)14(15(9)19)12(16)8-10-3-2-4-11(17)7-10/h2-7,12H,8H2,1H3.
What are the key properties of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene?
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 284.71 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82815468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).