1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene

C16H15ClF2 — CID 63544773

IUPAC1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene
SMILESCc1ccc(C)c(CC(Cl)c2cccc(F)c2F)c1
InChIInChI=1S/C16H15ClF2/c1-10-6-7-11(2)12(8-10)9-14(17)13-4-3-5-15(18)16(13)19/h3-8,14H,9H2,1-2H3
InChIKeyNGTABHIHHMCERX-UHFFFAOYSA-N
MW280.75 g/mol
LogP5.10
Rot. Bonds3

About 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene

1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene (PubChem CID 63544773) has the molecular formula C16H15ClF2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene
PubChem CID63544773
Molecular FormulaC16H15ClF2
Molecular Weight280.75 g/mol
Exact Mass280.08
IUPAC Name1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene
SMILESCc1ccc(C)c(CC(Cl)c2cccc(F)c2F)c1
InChIInChI=1S/C16H15ClF2/c1-10-6-7-11(2)12(8-10)9-14(17)13-4-3-5-15(18)16(13)19/h3-8,14H,9H2,1-2H3
InChIKeyNGTABHIHHMCERX-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

1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 63430271
2-[2-(2-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55224263
2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 63544422
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 55224644
1-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81479380
1-(3-chloro-2-fluorophenyl)-2-(2,5-dimethylphenyl)ethanamine
CID 64713976
2-[1-chloro-2-(2-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63433987
(2,3-difluorophenyl)-(2,5-dimethylphenyl)methanamine
CID 55101767
2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 63544772
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-[2-chloro-2-(2,5-dimethoxyphenyl)ethyl]-1,4-dimethylbenzene
CID 63429457
N-[(2,3-difluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 63502673

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene?
The IUPAC name of 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene (CID 63544773) is 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene is Cc1ccc(C)c(CC(Cl)c2cccc(F)c2F)c1.
What is the InChIKey of 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene?
The InChIKey is NGTABHIHHMCERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2/c1-10-6-7-11(2)12(8-10)9-14(17)13-4-3-5-15(18)16(13)19/h3-8,14H,9H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene?
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-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 1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 63544773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).