2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile

C16H15FN2O — CID 103860002

IUPAC2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
SMILESN#Cc1cc(CNCc2cccc(CO)c2)ccc1F
InChIInChI=1S/C16H15FN2O/c17-16-5-4-13(7-15(16)8-18)10-19-9-12-2-1-3-14(6-12)11-20/h1-7,19-20H,9-11H2
InChIKeyVCKXZLIUDXOYFC-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.48
Rot. Bonds5

About 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile

2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile (PubChem CID 103860002) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
PubChem CID103860002
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
SMILESN#Cc1cc(CNCc2cccc(CO)c2)ccc1F
InChIInChI=1S/C16H15FN2O/c17-16-5-4-13(7-15(16)8-18)10-19-9-12-2-1-3-14(6-12)11-20/h1-7,19-20H,9-11H2
InChIKeyVCKXZLIUDXOYFC-UHFFFAOYSA-N
XLogP2.48
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
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2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887986
5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
CID 106251658
2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile
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N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile
CID 107880592
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[[[3-(hydroxymethyl)-2-pyridinyl]amino]methyl]benzonitrile
CID 83317572
2-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 55204093

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile (CID 103860002) is 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile is N#Cc1cc(CNCc2cccc(CO)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile?
The InChIKey is VCKXZLIUDXOYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c17-16-5-4-13(7-15(16)8-18)10-19-9-12-2-1-3-14(6-12)11-20/h1-7,19-20H,9-11H2.
What are the key properties of 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile?
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 103860002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).