2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile

C27H34FNO — CID 67613496

IUPAC2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
SMILESCCCCCC1CCC(CCC(Oc2ccc(C#N)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C27H34FNO/c1-2-3-5-8-21-11-13-22(14-12-21)15-18-27(23-9-6-4-7-10-23)30-25-17-16-24(20-29)26(28)19-25/h4,6-7,9-10,16-17,19,21-22,27H,2-3,5,8,11-15,18H2,1H3
InChIKeyPXMWESFRRLWIQC-UHFFFAOYSA-N
MW407.57 g/mol
LogP7.98
Rot. Bonds10

About 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile

2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile (PubChem CID 67613496) has the molecular formula C27H34FNO and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
PubChem CID67613496
Molecular FormulaC27H34FNO
Molecular Weight407.57 g/mol
Exact Mass407.26
IUPAC Name2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
SMILESCCCCCC1CCC(CCC(Oc2ccc(C#N)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C27H34FNO/c1-2-3-5-8-21-11-13-22(14-12-21)15-18-27(23-9-6-4-7-10-23)30-25-17-16-24(20-29)26(28)19-25/h4,6-7,9-10,16-17,19,21-22,27H,2-3,5,8,11-15,18H2,1H3
InChIKeyPXMWESFRRLWIQC-UHFFFAOYSA-N
XLogP7.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
CID 67677660
5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene
CID 67613930
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
1-[1-phenyl-3-(4-propylcyclohexyl)propoxy]-4-(trifluoromethyl)benzene
CID 67613693
4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane
CID 70288315
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate
CID 69129466

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile (CID 67613496) is 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile is CCCCCC1CCC(CCC(Oc2ccc(C#N)c(F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile?
The InChIKey is PXMWESFRRLWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO/c1-2-3-5-8-21-11-13-22(14-12-21)15-18-27(23-9-6-4-7-10-23)30-25-17-16-24(20-29)26(28)19-25/h4,6-7,9-10,16-17,19,21-22,27H,2-3,5,8,11-15,18H2,1H3.
What are the key properties of 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile?
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile has a molecular weight of 407.57 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile is sourced from PubChem (CID 67613496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).