[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate

C18H21F3O3 — CID 139645778

IUPAC[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
SMILESC=CCCC(=O)OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H21F3O3/c1-2-3-4-17(22)23-15-9-5-13(6-10-15)14-7-11-16(12-8-14)24-18(19,20)21/h2,7-8,11-13,15H,1,3-6,9-10H2
InChIKeyRSRBFUKUVZNAPL-UHFFFAOYSA-N
MW342.36 g/mol
LogP5.12
Rot. Bonds6

About [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate

[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate (PubChem CID 139645778) has the molecular formula C18H21F3O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
PubChem CID139645778
Molecular FormulaC18H21F3O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
SMILESC=CCCC(=O)OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H21F3O3/c1-2-3-4-17(22)23-15-9-5-13(6-10-15)14-7-11-16(12-8-14)24-18(19,20)21/h2,7-8,11-13,15H,1,3-6,9-10H2
InChIKeyRSRBFUKUVZNAPL-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[4-(trifluoromethoxy)phenyl]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-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
CID 139645779
(4-hydroxycyclohexyl) pent-4-enoate
CID 139491509
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
CID 54059572
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate
CID 20615099
1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 22131651
2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine
CID 163544356
[4-(4-aminophenyl)cyclohexyl] butanoate
CID 175259325
4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexan-1-one
CID 67758972
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate (CID 139645778) is [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate is C=CCCC(=O)OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate?
The InChIKey is RSRBFUKUVZNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O3/c1-2-3-4-17(22)23-15-9-5-13(6-10-15)14-7-11-16(12-8-14)24-18(19,20)21/h2,7-8,11-13,15H,1,3-6,9-10H2.
What are the key properties of [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate?
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate has a molecular weight of 342.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate is sourced from PubChem (CID 139645778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).