2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene

C15H17Cl2F — CID 65174260

IUPAC2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene
SMILESCC1(C)CC(Cc2ccc(F)cc2Cl)=CC(Cl)C1
InChIInChI=1S/C15H17Cl2F/c1-15(2)8-10(6-12(16)9-15)5-11-3-4-13(18)7-14(11)17/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyQLXDDWJPMHTYSD-UHFFFAOYSA-N
MW287.20 g/mol
LogP5.38
Rot. Bonds2

About 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene

2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene (PubChem CID 65174260) has the molecular formula C15H17Cl2F and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene
PubChem CID65174260
Molecular FormulaC15H17Cl2F
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene
SMILESCC1(C)CC(Cc2ccc(F)cc2Cl)=CC(Cl)C1
InChIInChI=1S/C15H17Cl2F/c1-15(2)8-10(6-12(16)9-15)5-11-3-4-13(18)7-14(11)17/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyQLXDDWJPMHTYSD-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.20
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene
CID 65174562
3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65176808
2-bromo-1-[(3-chlorocyclopenten-1-yl)methyl]-4-fluorobenzene
CID 65176426
1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
CID 55188085
1-[(2-chloro-4-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81315223
3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 103041671
3-[(4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65176745
3-[(4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-ol
CID 65176868
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
1-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79853110
2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855542
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115732712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene?
The IUPAC name of 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene (CID 65174260) is 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene is CC1(C)CC(Cc2ccc(F)cc2Cl)=CC(Cl)C1.
What is the InChIKey of 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene?
The InChIKey is QLXDDWJPMHTYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2F/c1-15(2)8-10(6-12(16)9-15)5-11-3-4-13(18)7-14(11)17/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene?
2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene has a molecular weight of 287.20 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene is sourced from PubChem (CID 65174260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).