4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene

C17H18ClF — CID 55224820

IUPAC4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(CC(Cl)c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C17H18ClF/c1-11-4-6-14(8-13(11)3)9-16(18)15-7-5-12(2)17(19)10-15/h4-8,10,16H,9H2,1-3H3
InChIKeyBAGUKDPCKWUNCT-UHFFFAOYSA-N
MW276.78 g/mol
LogP5.27
Rot. Bonds3

About 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene

4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene (PubChem CID 55224820) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
PubChem CID55224820
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(CC(Cl)c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C17H18ClF/c1-11-4-6-14(8-13(11)3)9-16(18)15-7-5-12(2)17(19)10-15/h4-8,10,16H,9H2,1-3H3
InChIKeyBAGUKDPCKWUNCT-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-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1-fluorobenzene
CID 82880182
4-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63543522
4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115482897
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
1-bromo-2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 81307831
6-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431085
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 55224644
2-fluoro-4-[1-fluoro-2-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 86172887
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene
CID 63520389

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene (CID 55224820) is 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene is Cc1ccc(CC(Cl)c2ccc(C)c(F)c2)cc1C.
What is the InChIKey of 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene?
The InChIKey is BAGUKDPCKWUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-11-4-6-14(8-13(11)3)9-16(18)15-7-5-12(2)17(19)10-15/h4-8,10,16H,9H2,1-3H3.
What are the key properties of 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene?
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene 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 4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 55224820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).