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

C16H15ClF2 — CID 55225008

IUPAC2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
SMILESCc1ccc(CC(Cl)c2c(F)cccc2F)cc1C
InChIInChI=1S/C16H15ClF2/c1-10-6-7-12(8-11(10)2)9-13(17)16-14(18)4-3-5-15(16)19/h3-8,13H,9H2,1-2H3
InChIKeyMVLUPITURDDUPZ-UHFFFAOYSA-N
MW280.75 g/mol
LogP5.10
Rot. Bonds3

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

2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene (PubChem CID 55225008) has the molecular formula C16H15ClF2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
PubChem CID55225008
Molecular FormulaC16H15ClF2
Molecular Weight280.75 g/mol
Exact Mass280.08
IUPAC Name2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
SMILESCc1ccc(CC(Cl)c2c(F)cccc2F)cc1C
InChIInChI=1S/C16H15ClF2/c1-10-6-7-12(8-11(10)2)9-13(17)16-14(18)4-3-5-15(16)19/h3-8,13H,9H2,1-2H3
InChIKeyMVLUPITURDDUPZ-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.75
LogP ≤ 55.10
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

2-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-difluorobenzene
CID 63542188
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene
CID 82815468
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1-fluorobenzene
CID 82880182
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
2-(1-chloro-2-phenylethyl)-1,3-difluoro-4-methylbenzene
CID 82815838
1-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methylbenzene
CID 107099889
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029595
[2-(3,4-dimethylphenyl)-1-(2-fluoro-6-methoxyphenyl)ethyl]hydrazine
CID 105252484

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene (CID 55225008) is 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene is Cc1ccc(CC(Cl)c2c(F)cccc2F)cc1C.
What is the InChIKey of 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene?
The InChIKey is MVLUPITURDDUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2/c1-10-6-7-12(8-11(10)2)9-13(17)16-14(18)4-3-5-15(16)19/h3-8,13H,9H2,1-2H3.
What are the key properties of 2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene?
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene has a molecular weight of 280.75 g/mol, XLogP of 5.10, 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-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 55225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).