3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile

C25H34FNO — CID 67864036

IUPAC3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile
SMILESCCC[C@@H]1CCC[C@@H](C2CCC(/C=C/COc3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C25H34FNO/c1-2-5-20-6-3-8-23(16-20)22-12-9-19(10-13-22)7-4-15-28-25-14-11-21(18-27)17-24(25)26/h4,7,11,14,17,19-20,22-23H,2-3,5-6,8-10,12-13,15-16H2,1H3/b7-4+/t19?,20-,22?,23-/m1/s1
InChIKeyISFQBFUWTNJSJU-BHPZUUKASA-N
MW383.55 g/mol
LogP7.05
Rot. Bonds7

About 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile

3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile (PubChem CID 67864036) has the molecular formula C25H34FNO and a molecular weight of 383.55 g/mol. Its IUPAC name is 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile
PubChem CID67864036
Molecular FormulaC25H34FNO
Molecular Weight383.55 g/mol
Exact Mass383.26
IUPAC Name3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile
SMILESCCC[C@@H]1CCC[C@@H](C2CCC(/C=C/COc3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C25H34FNO/c1-2-5-20-6-3-8-23(16-20)22-12-9-19(10-13-22)7-4-15-28-25-14-11-21(18-27)17-24(25)26/h4,7,11,14,17,19-20,22-23H,2-3,5-6,8-10,12-13,15-16H2,1H3/b7-4+/t19?,20-,22?,23-/m1/s1
InChIKeyISFQBFUWTNJSJU-BHPZUUKASA-N
XLogP7.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile with MolForge

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Related Compounds

1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
CID 54271944
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866440
2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870635
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
CID 79033558
3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile
CID 57064534
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967582
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile (CID 67864036) is 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile is CCC[C@@H]1CCC[C@@H](C2CCC(/C=C/COc3ccc(C#N)cc3F)CC2)C1.
What is the InChIKey of 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile?
The InChIKey is ISFQBFUWTNJSJU-BHPZUUKASA-N. The full InChI is InChI=1S/C25H34FNO/c1-2-5-20-6-3-8-23(16-20)22-12-9-19(10-13-22)7-4-15-28-25-14-11-21(18-27)17-24(25)26/h4,7,11,14,17,19-20,22-23H,2-3,5-6,8-10,12-13,15-16H2,1H3/b7-4+/t19?,20-,22?,23-/m1/s1.
What are the key properties of 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile?
3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile has a molecular weight of 383.55 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile is sourced from PubChem (CID 67864036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).