3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile

C22H27F2NO — CID 54137400

IUPAC3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
SMILESN#CC=CC1CCC(OCC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H27F2NO/c23-21-12-9-19(14-22(21)24)18-7-3-17(4-8-18)15-26-20-10-5-16(6-11-20)2-1-13-25/h1-2,9,12,14,16-18,20H,3-8,10-11,15H2
InChIKeyNYRMYXRITSLAFD-UHFFFAOYSA-N
MW359.46 g/mol
LogP5.89
Rot. Bonds5

About 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile

3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile (PubChem CID 54137400) has the molecular formula C22H27F2NO and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
PubChem CID54137400
Molecular FormulaC22H27F2NO
Molecular Weight359.46 g/mol
Exact Mass359.21
IUPAC Name3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
SMILESN#CC=CC1CCC(OCC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H27F2NO/c23-21-12-9-19(14-22(21)24)18-7-3-17(4-8-18)15-26-20-10-5-16(6-11-20)2-1-13-25/h1-2,9,12,14,16-18,20H,3-8,10-11,15H2
InChIKeyNYRMYXRITSLAFD-UHFFFAOYSA-N
XLogP5.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 55.89
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

(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613483
(E)-3-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612905
[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885
(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612950
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
CID 173304480
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 67589703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile (CID 54137400) is 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile is N#CC=CC1CCC(OCC2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile?
The InChIKey is NYRMYXRITSLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO/c23-21-12-9-19(14-22(21)24)18-7-3-17(4-8-18)15-26-20-10-5-16(6-11-20)2-1-13-25/h1-2,9,12,14,16-18,20H,3-8,10-11,15H2.
What are the key properties of 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile?
3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile has a molecular weight of 359.46 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 54137400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).