2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile

C14H16FN3O — CID 107881727

IUPAC2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
SMILESCC1CN(Cc2ccc(F)c(C#N)c2)CC/C1=N\O
InChIInChI=1S/C14H16FN3O/c1-10-8-18(5-4-14(10)17-19)9-11-2-3-13(15)12(6-11)7-16/h2-3,6,10,19H,4-5,8-9H2,1H3/b17-14+
InChIKeyGSJAIGZDRBKWFW-SAPNQHFASA-N
MW261.30 g/mol
LogP2.37
Rot. Bonds2

About 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile

2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile (PubChem CID 107881727) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
PubChem CID107881727
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
SMILESCC1CN(Cc2ccc(F)c(C#N)c2)CC/C1=N\O
InChIInChI=1S/C14H16FN3O/c1-10-8-18(5-4-14(10)17-19)9-11-2-3-13(15)12(6-11)7-16/h2-3,6,10,19H,4-5,8-9H2,1H3/b17-14+
InChIKeyGSJAIGZDRBKWFW-SAPNQHFASA-N
XLogP2.37
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[3-methyl-1-[(4-methylphenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 114501005
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
2-fluoro-5-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]benzonitrile
CID 102978174
(NE)-N-[1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 105371892
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile (CID 107881727) is 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile is CC1CN(Cc2ccc(F)c(C#N)c2)CC/C1=N\O.
What is the InChIKey of 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile?
The InChIKey is GSJAIGZDRBKWFW-SAPNQHFASA-N. The full InChI is InChI=1S/C14H16FN3O/c1-10-8-18(5-4-14(10)17-19)9-11-2-3-13(15)12(6-11)7-16/h2-3,6,10,19H,4-5,8-9H2,1H3/b17-14+.
What are the key properties of 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile has a molecular weight of 261.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).