2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene

C17H18ClF — CID 106879668

IUPAC2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1ccccc1CC(Cl)c1c(C)cc(F)cc1C
InChIInChI=1S/C17H18ClF/c1-11-6-4-5-7-14(11)10-16(18)17-12(2)8-15(19)9-13(17)3/h4-9,16H,10H2,1-3H3
InChIKeyLMCKYDYCNHEIBG-UHFFFAOYSA-N
MW276.78 g/mol
LogP5.27
Rot. Bonds3

About 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene

2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879668) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879668
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1ccccc1CC(Cl)c1c(C)cc(F)cc1C
InChIInChI=1S/C17H18ClF/c1-11-6-4-5-7-14(11)10-16(18)17-12(2)8-15(19)9-13(17)3/h4-9,16H,10H2,1-3H3
InChIKeyLMCKYDYCNHEIBG-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

1-(2-chloro-2-phenylethyl)-2-methylbenzene
CID 13075090
2-[1-chloro-2-(2-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63433987
2-[1-chloro-2-(2-chlorophenyl)ethyl]-1,3,5-trifluorobenzene
CID 63430256
1-chloro-3-[1-chloro-2-(2-methylphenyl)ethyl]-5-methylbenzene
CID 81324901
2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene
CID 106879819
1-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methylbenzene
CID 63543185
1-(4-fluoro-2-methylphenyl)-3-(2-methylphenyl)propan-2-amine
CID 114347770
2-[1-chloro-2-(2-methylphenyl)ethyl]-3-methylfuran
CID 63015918
1-[1-chloro-2-(2-fluorophenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396019
2-[1-chloro-2-(2-methylphenyl)ethyl]-3-methylthiophene
CID 63544235
2-[1-chloro-2-(2-methylphenyl)ethyl]-5-methylthiophene
CID 63430609
4-bromo-1-chloro-2-[1-chloro-2-(2-methylphenyl)ethyl]benzene
CID 55224259

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene (CID 106879668) is 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene is Cc1ccccc1CC(Cl)c1c(C)cc(F)cc1C.
What is the InChIKey of 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is LMCKYDYCNHEIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-11-6-4-5-7-14(11)10-16(18)17-12(2)8-15(19)9-13(17)3/h4-9,16H,10H2,1-3H3.
What are the key properties of 2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene?
2-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-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-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).