4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile

C13H14FN3O — CID 107906014

IUPAC4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCC(=NO)CC1
InChIInChI=1S/C13H14FN3O/c14-12-2-1-10(8-15)11(7-12)9-17-5-3-13(16-18)4-6-17/h1-2,7,18H,3-6,9H2
InChIKeyHQHPSGWVTPFZAT-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.12
Rot. Bonds2

About 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile

4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile (PubChem CID 107906014) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
PubChem CID107906014
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCC(=NO)CC1
InChIInChI=1S/C13H14FN3O/c14-12-2-1-10(8-15)11(7-12)9-17-5-3-13(16-18)4-6-17/h1-2,7,18H,3-6,9H2
InChIKeyHQHPSGWVTPFZAT-UHFFFAOYSA-N
XLogP2.12
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.12
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

4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 102668228
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile (CID 107906014) is 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile is N#Cc1ccc(F)cc1CN1CCC(=NO)CC1.
What is the InChIKey of 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
The InChIKey is HQHPSGWVTPFZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-12-2-1-10(8-15)11(7-12)9-17-5-3-13(16-18)4-6-17/h1-2,7,18H,3-6,9H2.
What are the key properties of 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile has a molecular weight of 247.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).