6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde

C8H10ClFO — CID 123859456

IUPAC6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C=O)C(F)=CCCC1Cl
InChIInChI=1S/C8H10ClFO/c1-8(5-11)6(9)3-2-4-7(8)10/h4-6H,2-3H2,1H3
InChIKeyXEIPPTDIHCTZNZ-UHFFFAOYSA-N
MW176.62 g/mol
LogP2.45
Rot. Bonds1

About 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde

6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde (PubChem CID 123859456) has the molecular formula C8H10ClFO and a molecular weight of 176.62 g/mol. Its IUPAC name is 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde
PubChem CID123859456
Molecular FormulaC8H10ClFO
Molecular Weight176.62 g/mol
Exact Mass176.04
IUPAC Name6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C=O)C(F)=CCCC1Cl
InChIInChI=1S/C8H10ClFO/c1-8(5-11)6(9)3-2-4-7(8)10/h4-6H,2-3H2,1H3
InChIKeyXEIPPTDIHCTZNZ-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-2-fluoro-1-methylcyclohex-2-ene-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

Related Compounds

1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
CID 141341095
6-chloro-1-fluoro-5-methylcyclohexene
CID 90876325
(5S)-5-methylcyclopentene-1-carbaldehyde
CID 101259456
(5R)-5-methylcyclohexene-1-carbaldehyde
CID 54558151
trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde
CID 118589358
4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
CID 121220530
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate
CID 11871982
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
2-methyl-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 105435846
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446
1-fluoro-3,7-dimethylcyclohepta-1,3-diene
CID 145318175

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde (CID 123859456) is 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde is CC1(C=O)C(F)=CCCC1Cl.
What is the InChIKey of 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is XEIPPTDIHCTZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFO/c1-8(5-11)6(9)3-2-4-7(8)10/h4-6H,2-3H2,1H3.
What are the key properties of 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde?
6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 176.62 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 123859456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).