3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile

C15H14FN3 — CID 55140609

IUPAC3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(N)cc1F
InChIInChI=1S/C15H14FN3/c1-19(15-6-5-13(18)8-14(15)16)10-12-4-2-3-11(7-12)9-17/h2-8H,10,18H2,1H3
InChIKeyUDAOSXKGACRODK-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.92
Rot. Bonds3

About 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile

3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile (PubChem CID 55140609) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
PubChem CID55140609
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(N)cc1F
InChIInChI=1S/C15H14FN3/c1-19(15-6-5-13(18)8-14(15)16)10-12-4-2-3-11(7-12)9-17/h2-8H,10,18H2,1H3
InChIKeyUDAOSXKGACRODK-UHFFFAOYSA-N
XLogP2.92
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
CID 60874759
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
N-[(3-aminophenyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
CID 107303897
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile (CID 55140609) is 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1ccc(N)cc1F.
What is the InChIKey of 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile?
The InChIKey is UDAOSXKGACRODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-19(15-6-5-13(18)8-14(15)16)10-12-4-2-3-11(7-12)9-17/h2-8H,10,18H2,1H3.
What are the key properties of 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile?
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile has a molecular weight of 255.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 55140609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).