[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate

C22H25F2NO2 — CID 54198885

IUPAC[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
SMILESN#CC=CC1CCC(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H25F2NO2/c23-20-12-9-18(14-21(20)24)16-7-10-19(11-8-16)27-22(26)17-5-3-15(4-6-17)2-1-13-25/h1-2,9,12,14-17,19H,3-8,10-11H2
InChIKeyPNUSTDGSNOTUQO-UHFFFAOYSA-N
MW373.44 g/mol
LogP5.42
Rot. Bonds4

About [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate

[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate (PubChem CID 54198885) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
PubChem CID54198885
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
SMILESN#CC=CC1CCC(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H25F2NO2/c23-20-12-9-18(14-21(20)24)16-7-10-19(11-8-16)27-22(26)17-5-3-15(4-6-17)2-1-13-25/h1-2,9,12,14-17,19H,3-8,10-11H2
InChIKeyPNUSTDGSNOTUQO-UHFFFAOYSA-N
XLogP5.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate 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 [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate (CID 54198885) is [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate is N#CC=CC1CCC(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate?
The InChIKey is PNUSTDGSNOTUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c23-20-12-9-18(14-21(20)24)16-7-10-19(11-8-16)27-22(26)17-5-3-15(4-6-17)2-1-13-25/h1-2,9,12,14-17,19H,3-8,10-11H2.
What are the key properties of [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate?
[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54198885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).