3-(2-amino-4-fluorophenyl)benzonitrile

C13H9FN2 — CID 107626378

IUPAC3-(2-amino-4-fluorophenyl)benzonitrile
SMILESN#Cc1cccc(-c2ccc(F)cc2N)c1
InChIInChI=1S/C13H9FN2/c14-11-4-5-12(13(16)7-11)10-3-1-2-9(6-10)8-15/h1-7H,16H2
InChIKeyRZAGGXPMLKWIHQ-UHFFFAOYSA-N
MW212.23 g/mol
LogP2.95
Rot. Bonds1

About 3-(2-amino-4-fluorophenyl)benzonitrile

3-(2-amino-4-fluorophenyl)benzonitrile (PubChem CID 107626378) has the molecular formula C13H9FN2 and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)benzonitrile
PubChem CID107626378
Molecular FormulaC13H9FN2
Molecular Weight212.23 g/mol
Exact Mass212.07
IUPAC Name3-(2-amino-4-fluorophenyl)benzonitrile
SMILESN#Cc1cccc(-c2ccc(F)cc2N)c1
InChIInChI=1S/C13H9FN2/c14-11-4-5-12(13(16)7-11)10-3-1-2-9(6-10)8-15/h1-7H,16H2
InChIKeyRZAGGXPMLKWIHQ-UHFFFAOYSA-N
XLogP2.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(3-fluorophenyl)benzonitrile
CID 46314165
3-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile
CID 83203714
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-fluorobenzonitrile;hydrochloride
CID 140590350
5-fluoro-2-(4-fluorophenyl)aniline
CID 46312178
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
ethane;3-fluorobenzonitrile
CID 143604554
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-[2-fluoro-3-(2-fluorophenyl)-4-methylphenyl]benzonitrile
CID 173035593
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)benzonitrile?
The IUPAC name of 3-(2-amino-4-fluorophenyl)benzonitrile (CID 107626378) is 3-(2-amino-4-fluorophenyl)benzonitrile.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)benzonitrile?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)benzonitrile is N#Cc1cccc(-c2ccc(F)cc2N)c1.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)benzonitrile?
The InChIKey is RZAGGXPMLKWIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2/c14-11-4-5-12(13(16)7-11)10-3-1-2-9(6-10)8-15/h1-7H,16H2.
What are the key properties of 3-(2-amino-4-fluorophenyl)benzonitrile?
3-(2-amino-4-fluorophenyl)benzonitrile has a molecular weight of 212.23 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluorophenyl)benzonitrile is sourced from PubChem (CID 107626378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).