3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide

C15H11F2N3O — CID 107120616

IUPAC3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide
SMILESN#Cc1cccc(CNC(=O)c2cc(F)cc(N)c2F)c1
InChIInChI=1S/C15H11F2N3O/c16-11-5-12(14(17)13(19)6-11)15(21)20-8-10-3-1-2-9(4-10)7-18/h1-6H,8,19H2,(H,20,21)
InChIKeyLIFPVPGFMNYREP-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.35
Rot. Bonds3

About 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide

3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide (PubChem CID 107120616) has the molecular formula C15H11F2N3O and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide
PubChem CID107120616
Molecular FormulaC15H11F2N3O
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide
SMILESN#Cc1cccc(CNC(=O)c2cc(F)cc(N)c2F)c1
InChIInChI=1S/C15H11F2N3O/c16-11-5-12(14(17)13(19)6-11)15(21)20-8-10-3-1-2-9(4-10)7-18/h1-6H,8,19H2,(H,20,21)
InChIKeyLIFPVPGFMNYREP-UHFFFAOYSA-N
XLogP2.35
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3-cyanophenyl)methyl]-2-methylbenzamide
CID 61101981
5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
CID 102705125
3-amino-N-[(3-cyanophenyl)methyl]pyridine-4-carboxamide
CID 105069773
N-[(3-cyanophenyl)methyl]-2,6-difluoro-3-methylbenzamide
CID 82797784
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide
CID 61102742
2-amino-N-[(3-cyanophenyl)methyl]-6-methylbenzamide
CID 61102170
3-amino-N-[(2-ethylphenyl)methyl]-2,5-difluorobenzamide
CID 107121143
2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
CID 103853121
N-[(3-cyanophenyl)methyl]-4-hydrazinylpyridine-3-carboxamide
CID 81256233
N-[(3-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283577
N-[(3-cyanophenyl)methyl]-2-(ethylamino)benzamide
CID 62314064

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide?
The IUPAC name of 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide (CID 107120616) is 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide.
What is the SMILES notation for 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide?
The canonical SMILES for 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide is N#Cc1cccc(CNC(=O)c2cc(F)cc(N)c2F)c1.
What is the InChIKey of 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide?
The InChIKey is LIFPVPGFMNYREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O/c16-11-5-12(14(17)13(19)6-11)15(21)20-8-10-3-1-2-9(4-10)7-18/h1-6H,8,19H2,(H,20,21).
What are the key properties of 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide?
3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide has a molecular weight of 287.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide is sourced from PubChem (CID 107120616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).