2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene

C17H18ClF — CID 55224644

IUPAC2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H18ClF/c1-11-4-5-12(2)15(8-11)9-16(18)14-7-6-13(3)17(19)10-14/h4-8,10,16H,9H2,1-3H3
InChIKeyOBJQLLYWTNLLHY-UHFFFAOYSA-N
MW276.78 g/mol
LogP5.27
Rot. Bonds3

About 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene

2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene (PubChem CID 55224644) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
PubChem CID55224644
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H18ClF/c1-11-4-5-12(2)15(8-11)9-16(18)14-7-6-13(3)17(19)10-14/h4-8,10,16H,9H2,1-3H3
InChIKeyOBJQLLYWTNLLHY-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.78
LogP ≤ 55.27
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

4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63542159
2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55219227
2-[2-chloro-2-(4-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 55224453
6-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63430990
2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 63544422
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 63544772
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene
CID 63544773
5-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044402
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-3,5-dimethoxybenzene
CID 63543209
2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene
CID 63542173
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 63430271

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene (CID 55224644) is 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(Cl)c2ccc(C)c(F)c2)c1.
What is the InChIKey of 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene?
The InChIKey is OBJQLLYWTNLLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-11-4-5-12(2)15(8-11)9-16(18)14-7-6-13(3)17(19)10-14/h4-8,10,16H,9H2,1-3H3.
What are the key properties of 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene?
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene has a molecular weight of 276.78 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 55224644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).