2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile

C21H32FNO — CID 54229419

IUPAC2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
SMILESCCCC1CCC(COC2CCC(C=CC=C(F)C#N)CC2)CC1
InChIInChI=1S/C21H32FNO/c1-2-4-17-7-9-19(10-8-17)16-24-21-13-11-18(12-14-21)5-3-6-20(22)15-23/h3,5-6,17-19,21H,2,4,7-14,16H2,1H3
InChIKeyQIEKCDQWUWNORM-UHFFFAOYSA-N
MW333.49 g/mol
LogP6.10
Rot. Bonds7

About 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile

2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54229419) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
PubChem CID54229419
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC Name2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
SMILESCCCC1CCC(COC2CCC(C=CC=C(F)C#N)CC2)CC1
InChIInChI=1S/C21H32FNO/c1-2-4-17-7-9-19(10-8-17)16-24-21-13-11-18(12-14-21)5-3-6-20(22)15-23/h3,5-6,17-19,21H,2,4,7-14,16H2,1H3
InChIKeyQIEKCDQWUWNORM-UHFFFAOYSA-N
XLogP6.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
CID 173304480
2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 54223857
5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 173304309
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54229674
1-ethenyl-4-[(3-propylcyclopentyl)oxymethyl]cyclohexane
CID 58555576
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
1-ethyl-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane
CID 22886261
1-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886280
3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile (CID 54229419) is 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile is CCCC1CCC(COC2CCC(C=CC=C(F)C#N)CC2)CC1.
What is the InChIKey of 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is QIEKCDQWUWNORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO/c1-2-4-17-7-9-19(10-8-17)16-24-21-13-11-18(12-14-21)5-3-6-20(22)15-23/h3,5-6,17-19,21H,2,4,7-14,16H2,1H3.
What are the key properties of 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 333.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54229419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).