5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide

C17H13ClFN3O — CID 174970215

IUPAC5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide
SMILESC=CCc1cc(N)cc(C(=O)Nc2ccc(F)cc2C#N)c1Cl
InChIInChI=1S/C17H13ClFN3O/c1-2-3-10-7-13(21)8-14(16(10)18)17(23)22-15-5-4-12(19)6-11(15)9-20/h2,4-8H,1,3,21H2,(H,22,23)
InChIKeyJTTLJEUROMZLAU-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.91
Rot. Bonds4

About 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide

5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide (PubChem CID 174970215) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide
PubChem CID174970215
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide
SMILESC=CCc1cc(N)cc(C(=O)Nc2ccc(F)cc2C#N)c1Cl
InChIInChI=1S/C17H13ClFN3O/c1-2-3-10-7-13(21)8-14(16(10)18)17(23)22-15-5-4-12(19)6-11(15)9-20/h2,4-8H,1,3,21H2,(H,22,23)
InChIKeyJTTLJEUROMZLAU-UHFFFAOYSA-N
XLogP3.91
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(4-bromo-2-cyanophenyl)-2,3-dichlorobenzamide
CID 107185689
5-amino-N-(2-cyano-4-fluorophenyl)-2-methoxybenzamide
CID 82013560
4-chloro-N-(2-cyano-4-fluorophenyl)benzamide
CID 79946601
2-bromo-5-chloro-N-(2-cyano-4-fluorophenyl)benzamide
CID 103739886
5-amino-2,3-dichloro-N-(4-fluoro-2-methylphenyl)benzamide
CID 107183229
3-chloro-N-(2-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 81484638
N-(2-cyano-4-fluorophenyl)-2,5-dihydroxybenzamide
CID 107722029
5-amino-2,3-dichloro-N-(5-fluoro-2-methylphenyl)benzamide
CID 107183212
3-chloro-N-(2-cyano-4-fluorophenyl)-4-hydroxybenzamide
CID 82015912
N-(2-cyano-4-fluorophenyl)-4-iodobenzamide
CID 79952957
N-(4-bromo-2-cyanophenyl)-4-fluoro-2-hydroxybenzamide
CID 107014840
N-(2-cyano-4-fluorophenyl)-3-fluoropyridine-4-carboxamide
CID 79953368

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide?
The IUPAC name of 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide (CID 174970215) is 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide.
What is the SMILES notation for 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide?
The canonical SMILES for 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide is C=CCc1cc(N)cc(C(=O)Nc2ccc(F)cc2C#N)c1Cl.
What is the InChIKey of 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide?
The InChIKey is JTTLJEUROMZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c1-2-3-10-7-13(21)8-14(16(10)18)17(23)22-15-5-4-12(19)6-11(15)9-20/h2,4-8H,1,3,21H2,(H,22,23).
What are the key properties of 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide?
5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide has a molecular weight of 329.76 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-(2-cyano-4-fluorophenyl)-3-prop-2-enylbenzamide is sourced from PubChem (CID 174970215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).