[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate

C17H20F2O2 — CID 139645779

IUPAC[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
SMILESC=CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H20F2O2/c1-2-3-4-17(20)21-14-8-5-12(6-9-14)13-7-10-15(18)16(19)11-13/h2,7,10-12,14H,1,3-6,8-9H2
InChIKeyAXIVZOIINRJJMK-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.50
Rot. Bonds5

About [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate

[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate (PubChem CID 139645779) has the molecular formula C17H20F2O2 and a molecular weight of 294.34 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
PubChem CID139645779
Molecular FormulaC17H20F2O2
Molecular Weight294.34 g/mol
Exact Mass294.14
IUPAC Name[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
SMILESC=CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H20F2O2/c1-2-3-4-17(20)21-14-8-5-12(6-9-14)13-7-10-15(18)16(19)11-13/h2,7,10-12,14H,1,3-6,8-9H2
InChIKeyAXIVZOIINRJJMK-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate 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

[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778
bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate
CID 122542452
[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
CID 54059572
(4-hydroxycyclohexyl) pent-4-enoate
CID 139491509
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
4-cyclopropyl-1,2-difluorobenzene;ethyl formate
CID 145194546
1,2-difluoro-4-(4-methoxycyclohexyl)benzene
CID 144809444
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate
CID 54456824

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate?
The IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate (CID 139645779) is [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate.
What is the SMILES notation for [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate?
The canonical SMILES for [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate is C=CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate?
The InChIKey is AXIVZOIINRJJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O2/c1-2-3-4-17(20)21-14-8-5-12(6-9-14)13-7-10-15(18)16(19)11-13/h2,7,10-12,14H,1,3-6,8-9H2.
What are the key properties of [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate?
[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate has a molecular weight of 294.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate is sourced from PubChem (CID 139645779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).