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

C17H18ClF — CID 81477618

IUPAC1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
SMILESCc1ccc(CC(Cl)c2cccc(C)c2F)cc1C
InChIInChI=1S/C17H18ClF/c1-11-7-8-14(9-13(11)3)10-16(18)15-6-4-5-12(2)17(15)19/h4-9,16H,10H2,1-3H3
InChIKeyABTAAQSYQUQMLX-UHFFFAOYSA-N
MW276.78 g/mol
LogP5.27
Rot. Bonds3

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

1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene (PubChem CID 81477618) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
PubChem CID81477618
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
SMILESCc1ccc(CC(Cl)c2cccc(C)c2F)cc1C
InChIInChI=1S/C17H18ClF/c1-11-7-8-14(9-13(11)3)10-16(18)15-6-4-5-12(2)17(15)19/h4-9,16H,10H2,1-3H3
InChIKeyABTAAQSYQUQMLX-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-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029595
1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
CID 81477923
1-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methylbenzene
CID 107099889
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
CID 81480727
1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 113403141
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
1-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81479380
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
CID 63432504
1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538146

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene (CID 81477618) is 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene is Cc1ccc(CC(Cl)c2cccc(C)c2F)cc1C.
What is the InChIKey of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene?
The InChIKey is ABTAAQSYQUQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-11-7-8-14(9-13(11)3)10-16(18)15-6-4-5-12(2)17(15)19/h4-9,16H,10H2,1-3H3.
What are the key properties of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene?
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-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 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 81477618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).