2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile

C13H14FN3O — CID 91322881

IUPAC2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCNCC2)ccc1F
InChIInChI=1S/C13H14FN3O/c14-13-2-1-10(7-11(13)8-15)9-18-17-12-3-5-16-6-4-12/h1-3,7,16-17H,4-6,9H2
InChIKeyMPQFMEICKONWAK-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.60
Rot. Bonds4

About 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile

2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile (PubChem CID 91322881) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile
PubChem CID91322881
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCNCC2)ccc1F
InChIInChI=1S/C13H14FN3O/c14-13-2-1-10(7-11(13)8-15)9-18-17-12-3-5-16-6-4-12/h1-3,7,16-17H,4-6,9H2
InChIKeyMPQFMEICKONWAK-UHFFFAOYSA-N
XLogP1.60
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-5-((piperidin-4-ylideneaminooxy)methyl)benzonitrile
CID 86636713
N-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,6-tetrahydropyridin-4-amine
CID 90942447
4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91062554
N-phenylmethoxy-1,2,3,6-tetrahydropyridin-4-amine
CID 57189109

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile (CID 91322881) is 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCNCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile?
The InChIKey is MPQFMEICKONWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-13-2-1-10(7-11(13)8-15)9-18-17-12-3-5-16-6-4-12/h1-3,7,16-17H,4-6,9H2.
What are the key properties of 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile?
2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile is sourced from PubChem (CID 91322881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).