[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate

C19H19F4NO2 — CID 54103105

IUPAC[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
SMILESN#CC(F)=CCCC1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H19F4NO2/c20-16(12-24)3-1-2-13-4-10-17(11-5-13)26-18(25)14-6-8-15(9-7-14)19(21,22)23/h3,6-9,13,17H,1-2,4-5,10-11H2
InChIKeyNBWROVYCXMLMJQ-UHFFFAOYSA-N
MW369.36 g/mol
LogP5.58
Rot. Bonds5

About [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate

[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate (PubChem CID 54103105) has the molecular formula C19H19F4NO2 and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
PubChem CID54103105
Molecular FormulaC19H19F4NO2
Molecular Weight369.36 g/mol
Exact Mass369.14
IUPAC Name[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
SMILESN#CC(F)=CCCC1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H19F4NO2/c20-16(12-24)3-1-2-13-4-10-17(11-5-13)26-18(25)14-6-8-15(9-7-14)19(21,22)23/h3,6-9,13,17H,1-2,4-5,10-11H2
InChIKeyNBWROVYCXMLMJQ-UHFFFAOYSA-N
XLogP5.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.36
LogP ≤ 55.58
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-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 19613099
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
CID 19612930
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 45358851
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate (CID 54103105) is [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate is N#CC(F)=CCCC1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate?
The InChIKey is NBWROVYCXMLMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO2/c20-16(12-24)3-1-2-13-4-10-17(11-5-13)26-18(25)14-6-8-15(9-7-14)19(21,22)23/h3,6-9,13,17H,1-2,4-5,10-11H2.
What are the key properties of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate?
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate has a molecular weight of 369.36 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54103105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).