4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile

C14H17FN2O — CID 54989810

IUPAC4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
SMILESCCOC1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H17FN2O/c1-2-18-12-4-3-7-17(10-12)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,2-4,7,10H2,1H3
InChIKeyGLPXOUCUWKOWCK-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.70
Rot. Bonds3

About 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile

4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile (PubChem CID 54989810) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
PubChem CID54989810
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
SMILESCCOC1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H17FN2O/c1-2-18-12-4-3-7-17(10-12)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,2-4,7,10H2,1H3
InChIKeyGLPXOUCUWKOWCK-UHFFFAOYSA-N
XLogP2.70
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
2-(3-ethoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 54989758
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-4-ethoxybutanamide
CID 95239331
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 55215644
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
4-(3-ethoxypiperidin-1-yl)-2-methylbenzonitrile
CID 81281915
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile (CID 54989810) is 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile is CCOC1CCCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile?
The InChIKey is GLPXOUCUWKOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-2-18-12-4-3-7-17(10-12)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,2-4,7,10H2,1H3.
What are the key properties of 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile?
4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 54989810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).