N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide

C17H12F3N3O2 — CID 108924063

IUPACN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C17H12F3N3O2/c18-13-5-4-12(15(19)16(13)20)17(25)22-9-10-2-1-3-11(8-10)23-14(24)6-7-21/h1-5,8H,6,9H2,(H,22,25)(H,23,24)
InChIKeyPYSSHYGRWVYLGP-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.89
Rot. Bonds5

About N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide (PubChem CID 108924063) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
PubChem CID108924063
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C17H12F3N3O2/c18-13-5-4-12(15(19)16(13)20)17(25)22-9-10-2-1-3-11(8-10)23-14(24)6-7-21/h1-5,8H,6,9H2,(H,22,25)(H,23,24)
InChIKeyPYSSHYGRWVYLGP-UHFFFAOYSA-N
XLogP2.89
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
CID 108923881
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
CID 84761710
2,3,4-trifluoro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 79755129
N-[[3-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926408
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 108924009
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]pyrazine-2-carboxamide
CID 108924075
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 110779927

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide (CID 108924063) is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide is N#CCC(=O)Nc1cccc(CNC(=O)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide?
The InChIKey is PYSSHYGRWVYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-13-5-4-12(15(19)16(13)20)17(25)22-9-10-2-1-3-11(8-10)23-14(24)6-7-21/h1-5,8H,6,9H2,(H,22,25)(H,23,24).
What are the key properties of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide?
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide has a molecular weight of 347.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 108924063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).