2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde

C15H16ClFO — CID 90410164

IUPAC2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)=C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H16ClFO/c1-15(2)6-5-11(9-18)12(8-15)10-3-4-13(16)14(17)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXMDSPHWYTDCBKT-UHFFFAOYSA-N
MW266.74 g/mol
LogP4.64
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde

2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde (PubChem CID 90410164) has the molecular formula C15H16ClFO and a molecular weight of 266.74 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde
PubChem CID90410164
Molecular FormulaC15H16ClFO
Molecular Weight266.74 g/mol
Exact Mass266.09
IUPAC Name2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)=C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H16ClFO/c1-15(2)6-5-11(9-18)12(8-15)10-3-4-13(16)14(17)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXMDSPHWYTDCBKT-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-(4-chloro-3-fluorophenyl)-4,4-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-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde (CID 90410164) is 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde is CC1(C)CCC(C=O)=C(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is XMDSPHWYTDCBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO/c1-15(2)6-5-11(9-18)12(8-15)10-3-4-13(16)14(17)7-10/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde?
2-(4-chloro-3-fluorophenyl)-4,4-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-(4-chloro-3-fluorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 90410164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).