5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide

C15H11FN2O — CID 61118264

IUPAC5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(N)ccc2F)c1
InChIInChI=1S/C15H11FN2O/c1-2-10-4-3-5-12(8-10)18-15(19)13-9-11(17)6-7-14(13)16/h1,3-9H,17H2,(H,18,19)
InChIKeyDJPDPTOESCIJSX-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.64
Rot. Bonds2

About 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide

5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide (PubChem CID 61118264) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
PubChem CID61118264
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(N)ccc2F)c1
InChIInChI=1S/C15H11FN2O/c1-2-10-4-3-5-12(8-10)18-15(19)13-9-11(17)6-7-14(13)16/h1,3-9H,17H2,(H,18,19)
InChIKeyDJPDPTOESCIJSX-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
N-(3-ethynylphenyl)-3-fluoropyridine-4-carboxamide
CID 64955247
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623
N-(3-ethynylphenyl)-5-fluoro-2-methoxybenzamide
CID 33229993
2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide
CID 113347095

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide?
The IUPAC name of 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide (CID 61118264) is 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide?
The canonical SMILES for 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide is C#Cc1cccc(NC(=O)c2cc(N)ccc2F)c1.
What is the InChIKey of 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide?
The InChIKey is DJPDPTOESCIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O/c1-2-10-4-3-5-12(8-10)18-15(19)13-9-11(17)6-7-14(13)16/h1,3-9H,17H2,(H,18,19).
What are the key properties of 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide?
5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide has a molecular weight of 254.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 61118264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).