2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile

C14H12FN3O — CID 83317572

IUPAC2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile
SMILESN#Cc1cc(CNc2ncccc2CO)ccc1F
InChIInChI=1S/C14H12FN3O/c15-13-4-3-10(6-12(13)7-16)8-18-14-11(9-19)2-1-5-17-14/h1-6,19H,8-9H2,(H,17,18)
InChIKeySMVVILXLKYHOHE-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.20
Rot. Bonds4

About 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile

2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile (PubChem CID 83317572) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile
PubChem CID83317572
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile
SMILESN#Cc1cc(CNc2ncccc2CO)ccc1F
InChIInChI=1S/C14H12FN3O/c15-13-4-3-10(6-12(13)7-16)8-18-14-11(9-19)2-1-5-17-14/h1-6,19H,8-9H2,(H,17,18)
InChIKeySMVVILXLKYHOHE-UHFFFAOYSA-N
XLogP2.20
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 51091666
2-fluoro-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]benzonitrile
CID 18956142
2-[[3-(hydroxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 63311555
[2-[(4-methylphenyl)methylamino]-3-pyridinyl]methanol
CID 82081342
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
[4-[[(3-fluoro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232296
[2-(ethylamino)-3-pyridinyl]methanol
CID 62464975
2-[(2-hydroxyphenyl)methylamino]pyridine-3-carbonitrile
CID 113228777
5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile
CID 107936249
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
CID 107882453
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile (CID 83317572) is 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile is N#Cc1cc(CNc2ncccc2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile?
The InChIKey is SMVVILXLKYHOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c15-13-4-3-10(6-12(13)7-16)8-18-14-11(9-19)2-1-5-17-14/h1-6,19H,8-9H2,(H,17,18).
What are the key properties of 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile?
2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile has a molecular weight of 257.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile is sourced from PubChem (CID 83317572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).