[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate

C17H15F4NO2 — CID 19613099

IUPAC[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
SMILESN#C/C(F)=C\C1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H15F4NO2/c18-14(10-22)9-11-1-7-15(8-2-11)24-16(23)12-3-5-13(6-4-12)17(19,20)21/h3-6,9,11,15H,1-2,7-8H2/b14-9+
InChIKeyZVYIPAYVGDNXCP-NTEUORMPSA-N
MW341.30 g/mol
LogP4.80
Rot. Bonds3

About [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate

[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate (PubChem CID 19613099) has the molecular formula C17H15F4NO2 and a molecular weight of 341.30 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
PubChem CID19613099
Molecular FormulaC17H15F4NO2
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
SMILESN#C/C(F)=C\C1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H15F4NO2/c18-14(10-22)9-11-1-7-15(8-2-11)24-16(23)12-3-5-13(6-4-12)17(19,20)21/h3-6,9,11,15H,1-2,7-8H2/b14-9+
InChIKeyZVYIPAYVGDNXCP-NTEUORMPSA-N
XLogP4.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
CID 54103105
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate
CID 58665523
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
CID 89161297
cyclopropyl 4-fluorobenzoate
CID 126986458
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
2-(4-cyclopropyloxycarbonylphenyl)-2-methylpropanoic acid
CID 141209185
[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 123910235
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate (CID 19613099) is [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate is N#C/C(F)=C\C1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZVYIPAYVGDNXCP-NTEUORMPSA-N. The full InChI is InChI=1S/C17H15F4NO2/c18-14(10-22)9-11-1-7-15(8-2-11)24-16(23)12-3-5-13(6-4-12)17(19,20)21/h3-6,9,11,15H,1-2,7-8H2/b14-9+.
What are the key properties of [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate?
[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate has a molecular weight of 341.30 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 19613099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).