4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile

C24H32FNO — CID 54271944

IUPAC4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
SMILESCCOCC=CC1CCC(C2CCC(c3ccc(C#N)cc3F)CC2)CC1
InChIInChI=1S/C24H32FNO/c1-2-27-15-3-4-18-5-8-20(9-6-18)21-10-12-22(13-11-21)23-14-7-19(17-26)16-24(23)25/h3-4,7,14,16,18,20-22H,2,5-6,8-13,15H2,1H3
InChIKeyRKTSHKIKCCIKGF-UHFFFAOYSA-N
MW369.52 g/mol
LogP6.37
Rot. Bonds6

About 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile

4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile (PubChem CID 54271944) has the molecular formula C24H32FNO and a molecular weight of 369.52 g/mol. Its IUPAC name is 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
PubChem CID54271944
Molecular FormulaC24H32FNO
Molecular Weight369.52 g/mol
Exact Mass369.25
IUPAC Name4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
SMILESCCOCC=CC1CCC(C2CCC(c3ccc(C#N)cc3F)CC2)CC1
InChIInChI=1S/C24H32FNO/c1-2-27-15-3-4-18-5-8-20(9-6-18)21-10-12-22(13-11-21)23-14-7-19(17-26)16-24(23)25/h3-4,7,14,16,18,20-22H,2,5-6,8-13,15H2,1H3
InChIKeyRKTSHKIKCCIKGF-UHFFFAOYSA-N
XLogP6.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19097907
3-fluoro-4-[(E)-3-[4-[(1R,3R)-3-propylcyclohexyl]cyclohexyl]prop-2-enoxy]benzonitrile
CID 67864036
4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
CID 20654376
3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile
CID 139813353
4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
CID 70797561
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
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
1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 20621656
4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
CID 70380354
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile (CID 54271944) is 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile is CCOCC=CC1CCC(C2CCC(c3ccc(C#N)cc3F)CC2)CC1.
What is the InChIKey of 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile?
The InChIKey is RKTSHKIKCCIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO/c1-2-27-15-3-4-18-5-8-20(9-6-18)21-10-12-22(13-11-21)23-14-7-19(17-26)16-24(23)25/h3-4,7,14,16,18,20-22H,2,5-6,8-13,15H2,1H3.
What are the key properties of 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile?
4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile has a molecular weight of 369.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile is sourced from PubChem (CID 54271944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).