1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene

C16H15Cl2F — CID 81050258

IUPAC1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene
SMILESCc1cccc(CC(Cl)c2cc(C)c(F)cc2Cl)c1
InChIInChI=1S/C16H15Cl2F/c1-10-4-3-5-12(6-10)8-14(17)13-7-11(2)16(19)9-15(13)18/h3-7,9,14H,8H2,1-2H3
InChIKeyPSCQZKLYGMZKCX-UHFFFAOYSA-N
MW297.20 g/mol
LogP5.62
Rot. Bonds3

About 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene

1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene (PubChem CID 81050258) has the molecular formula C16H15Cl2F and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene
PubChem CID81050258
Molecular FormulaC16H15Cl2F
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene
SMILESCc1cccc(CC(Cl)c2cc(C)c(F)cc2Cl)c1
InChIInChI=1S/C16H15Cl2F/c1-10-4-3-5-12(6-10)8-14(17)13-7-11(2)16(19)9-15(13)18/h3-7,9,14H,8H2,1-2H3
InChIKeyPSCQZKLYGMZKCX-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.20
LogP ≤ 55.62
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-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-1-methylbenzene
CID 82890883
2-[1-chloro-2-(3-chlorophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63543581
2-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-difluorobenzene
CID 63542188
1-(2-chloro-4,5-difluorophenyl)-2-(3-methylphenyl)ethanamine
CID 107475984
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
1-chloro-4-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 79592812
2-bromo-4-chloro-1-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 114025132
1-[1-chloro-2-(3-methylphenyl)ethyl]-3,5-difluorobenzene
CID 63542357
1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene
CID 81050654
1-chloro-2-[1-chloro-2-(4-chlorophenyl)ethyl]-4,5-dimethylbenzene
CID 113319615
1,4-dichloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]benzene
CID 63436776
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene (CID 81050258) is 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene is Cc1cccc(CC(Cl)c2cc(C)c(F)cc2Cl)c1.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene?
The InChIKey is PSCQZKLYGMZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F/c1-10-4-3-5-12(6-10)8-14(17)13-7-11(2)16(19)9-15(13)18/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene?
1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene has a molecular weight of 297.20 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene is sourced from PubChem (CID 81050258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).