3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile

C14H17FN2O — CID 133397554

IUPAC3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
SMILESCC(O)C1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H17FN2O/c1-10(18)12-3-2-6-17(9-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,10,12,18H,2-3,6,9H2,1H3
InChIKeyRBOPXHZYBOEFAN-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.29
Rot. Bonds2

About 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile

3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile (PubChem CID 133397554) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
PubChem CID133397554
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
SMILESCC(O)C1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H17FN2O/c1-10(18)12-3-2-6-17(9-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,10,12,18H,2-3,6,9H2,1H3
InChIKeyRBOPXHZYBOEFAN-UHFFFAOYSA-N
XLogP2.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397854
3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133448595
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
CID 54989810
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
1-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488680

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile (CID 133397554) is 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile is CC(O)C1CCCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The InChIKey is RBOPXHZYBOEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(18)12-3-2-6-17(9-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,10,12,18H,2-3,6,9H2,1H3.
What are the key properties of 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133397554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).