(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile

C19H21F4NO2 — CID 67589363

IUPAC(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESN#C/C(F)=C/CCC1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F4NO2/c20-16(12-24)3-1-2-14-4-8-17(9-5-14)25-13-15-6-10-18(11-7-15)26-19(21,22)23/h3,6-7,10-11,14,17H,1-2,4-5,8-9,13H2/b16-3-
InChIKeyMLKJHTITFXJYIJ-XFQLMFQHSA-N
MW371.37 g/mol
LogP5.82
Rot. Bonds7

About (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile

(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile (PubChem CID 67589363) has the molecular formula C19H21F4NO2 and a molecular weight of 371.37 g/mol. Its IUPAC name is (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
PubChem CID67589363
Molecular FormulaC19H21F4NO2
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESN#C/C(F)=C/CCC1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F4NO2/c20-16(12-24)3-1-2-14-4-8-17(9-5-14)25-13-15-6-10-18(11-7-15)26-19(21,22)23/h3,6-7,10-11,14,17H,1-2,4-5,8-9,13H2/b16-3-
InChIKeyMLKJHTITFXJYIJ-XFQLMFQHSA-N
XLogP5.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.37
LogP ≤ 55.82
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

2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54492159
[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
4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54229674
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile (CID 67589363) is (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile is N#C/C(F)=C/CCC1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile?
The InChIKey is MLKJHTITFXJYIJ-XFQLMFQHSA-N. The full InChI is InChI=1S/C19H21F4NO2/c20-16(12-24)3-1-2-14-4-8-17(9-5-14)25-13-15-6-10-18(11-7-15)26-19(21,22)23/h3,6-7,10-11,14,17H,1-2,4-5,8-9,13H2/b16-3-.
What are the key properties of (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile?
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile has a molecular weight of 371.37 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 67589363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).