5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile

C19H22F3NO — CID 54073916

IUPAC5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile
SMILESCOC1(CCC=CC#N)CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F3NO/c1-24-18(11-3-2-4-14-23)12-9-16(10-13-18)15-5-7-17(8-6-15)19(20,21)22/h2,4-8,16H,3,9-13H2,1H3
InChIKeyMIJOUDJTTRHWNL-UHFFFAOYSA-N
MW337.38 g/mol
LogP5.61
Rot. Bonds5

About 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile

5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile (PubChem CID 54073916) has the molecular formula C19H22F3NO and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile
PubChem CID54073916
Molecular FormulaC19H22F3NO
Molecular Weight337.38 g/mol
Exact Mass337.17
IUPAC Name5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile
SMILESCOC1(CCC=CC#N)CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F3NO/c1-24-18(11-3-2-4-14-23)12-9-16(10-13-18)15-5-7-17(8-6-15)19(20,21)22/h2,4-8,16H,3,9-13H2,1H3
InChIKeyMIJOUDJTTRHWNL-UHFFFAOYSA-N
XLogP5.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54489447
(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile
CID 54418828
(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613483
(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613630
1-[4-[(E)-4-(4-ethylcyclohexyl)but-1-enyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 139629431
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54271030
7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 57319280
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626
(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613071
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613894

Frequently Asked Questions

What is the IUPAC name of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile (CID 54073916) is 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile is COC1(CCC=CC#N)CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is MIJOUDJTTRHWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-24-18(11-3-2-4-14-23)12-9-16(10-13-18)15-5-7-17(8-6-15)19(20,21)22/h2,4-8,16H,3,9-13H2,1H3.
What are the key properties of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile?
5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 337.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54073916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).