2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde

C15H16ClFO — CID 90317237

IUPAC2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde
SMILESCC1(C)CCC(c2cc(F)cc(Cl)c2)=C(C=O)C1
InChIInChI=1S/C15H16ClFO/c1-15(2)4-3-14(11(8-15)9-18)10-5-12(16)7-13(17)6-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyJPZNGSJMVGDZKA-UHFFFAOYSA-N
MW266.74 g/mol
LogP4.64
Rot. Bonds2

About 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde

2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde (PubChem CID 90317237) has the molecular formula C15H16ClFO and a molecular weight of 266.74 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde
PubChem CID90317237
Molecular FormulaC15H16ClFO
Molecular Weight266.74 g/mol
Exact Mass266.09
IUPAC Name2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde
SMILESCC1(C)CCC(c2cc(F)cc(Cl)c2)=C(C=O)C1
InChIInChI=1S/C15H16ClFO/c1-15(2)4-3-14(11(8-15)9-18)10-5-12(16)7-13(17)6-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyJPZNGSJMVGDZKA-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde (CID 90317237) is 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde is CC1(C)CCC(c2cc(F)cc(Cl)c2)=C(C=O)C1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is JPZNGSJMVGDZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO/c1-15(2)4-3-14(11(8-15)9-18)10-5-12(16)7-13(17)6-10/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde?
2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 266.74 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-5,5-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 90317237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).