2-[(3-amino-2-fluorophenyl)methyl]benzonitrile

C14H11FN2 — CID 177164540

IUPAC2-[(3-amino-2-fluorophenyl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1cccc(N)c1F
InChIInChI=1S/C14H11FN2/c15-14-11(6-3-7-13(14)17)8-10-4-1-2-5-12(10)9-16/h1-7H,8,17H2
InChIKeyHWNQJZPPAGKDRI-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.87
Rot. Bonds2

About 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile

2-[(3-amino-2-fluorophenyl)methyl]benzonitrile (PubChem CID 177164540) has the molecular formula C14H11FN2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2-fluorophenyl)methyl]benzonitrile
PubChem CID177164540
Molecular FormulaC14H11FN2
Molecular Weight226.25 g/mol
Exact Mass226.09
IUPAC Name2-[(3-amino-2-fluorophenyl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1cccc(N)c1F
InChIInChI=1S/C14H11FN2/c15-14-11(6-3-7-13(14)17)8-10-4-1-2-5-12(10)9-16/h1-7H,8,17H2
InChIKeyHWNQJZPPAGKDRI-UHFFFAOYSA-N
XLogP2.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.87
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

2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(6-amino-2,3-dichlorophenyl)methyl]benzonitrile
CID 70611395
2-aminobenzonitrile;hydroiodide
CID 68879264
2-aminobenzonitrile;methane
CID 175308873
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
2-[(2-cyano-3-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 167304274
3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118270
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536
2-(iodomethyl)benzonitrile
CID 64788563
2-(2,2-difluoroethyl)benzonitrile
CID 117276458
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile?
The IUPAC name of 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile (CID 177164540) is 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile is N#Cc1ccccc1Cc1cccc(N)c1F.
What is the InChIKey of 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile?
The InChIKey is HWNQJZPPAGKDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2/c15-14-11(6-3-7-13(14)17)8-10-4-1-2-5-12(10)9-16/h1-7H,8,17H2.
What are the key properties of 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile?
2-[(3-amino-2-fluorophenyl)methyl]benzonitrile has a molecular weight of 226.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-fluorophenyl)methyl]benzonitrile is sourced from PubChem (CID 177164540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).