3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile

C15H13FN2O — CID 114331852

IUPAC3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)cc(CNCc2ccc(O)cc2)c1
InChIInChI=1S/C15H13FN2O/c16-14-6-12(8-17)5-13(7-14)10-18-9-11-1-3-15(19)4-2-11/h1-7,18-19H,9-10H2
InChIKeyAKOKVSIKAZIHMM-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.69
Rot. Bonds4

About 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile

3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 114331852) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
PubChem CID114331852
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)cc(CNCc2ccc(O)cc2)c1
InChIInChI=1S/C15H13FN2O/c16-14-6-12(8-17)5-13(7-14)10-18-9-11-1-3-15(19)4-2-11/h1-7,18-19H,9-10H2
InChIKeyAKOKVSIKAZIHMM-UHFFFAOYSA-N
XLogP2.69
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
CID 63052744
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile
CID 82738847
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
CID 163733244
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789450
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
CID 107636086
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile (CID 114331852) is 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile is N#Cc1cc(F)cc(CNCc2ccc(O)cc2)c1.
What is the InChIKey of 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is AKOKVSIKAZIHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-14-6-12(8-17)5-13(7-14)10-18-9-11-1-3-15(19)4-2-11/h1-7,18-19H,9-10H2.
What are the key properties of 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile?
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 114331852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).