3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile

C15H18FNO2 — CID 109416180

IUPAC3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
SMILESCC1CCC(O)(COc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H18FNO2/c1-11-4-6-15(18,7-5-11)10-19-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18H,4-7,10H2,1H3
InChIKeyLKDNAMCDKNDWBW-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.02
Rot. Bonds3

About 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile

3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile (PubChem CID 109416180) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
PubChem CID109416180
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
SMILESCC1CCC(O)(COc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H18FNO2/c1-11-4-6-15(18,7-5-11)10-19-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18H,4-7,10H2,1H3
InChIKeyLKDNAMCDKNDWBW-UHFFFAOYSA-N
XLogP3.02
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile (CID 109416180) is 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile is CC1CCC(O)(COc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile?
The InChIKey is LKDNAMCDKNDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-11-4-6-15(18,7-5-11)10-19-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18H,4-7,10H2,1H3.
What are the key properties of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile?
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile has a molecular weight of 263.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile is sourced from PubChem (CID 109416180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).