3-[(3-ethynylanilino)methyl]-4-fluorobenzamide

C16H13FN2O — CID 28564172

IUPAC3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
SMILESC#Cc1cccc(NCc2cc(C(N)=O)ccc2F)c1
InChIInChI=1S/C16H13FN2O/c1-2-11-4-3-5-14(8-11)19-10-13-9-12(16(18)20)6-7-15(13)17/h1,3-9,19H,10H2,(H2,18,20)
InChIKeyKMVKPXXWIBALPP-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.52
Rot. Bonds4

About 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide

3-[(3-ethynylanilino)methyl]-4-fluorobenzamide (PubChem CID 28564172) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
PubChem CID28564172
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
SMILESC#Cc1cccc(NCc2cc(C(N)=O)ccc2F)c1
InChIInChI=1S/C16H13FN2O/c1-2-11-4-3-5-14(8-11)19-10-13-9-12(16(18)20)6-7-15(13)17/h1,3-9,19H,10H2,(H2,18,20)
InChIKeyKMVKPXXWIBALPP-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethynylanilino)methyl]benzamide
CID 28564163
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910
3-[(3-chloro-2-methylanilino)methyl]-4-fluorobenzamide
CID 28572210
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
3-[(3-chloro-2-fluorophenyl)methylamino]benzamide
CID 115743478
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
CID 79887180
3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
CID 114416954
4-[(2-fluoro-5-methylphenyl)methylamino]benzamide
CID 103830288
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide (CID 28564172) is 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide is C#Cc1cccc(NCc2cc(C(N)=O)ccc2F)c1.
What is the InChIKey of 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide?
The InChIKey is KMVKPXXWIBALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-2-11-4-3-5-14(8-11)19-10-13-9-12(16(18)20)6-7-15(13)17/h1,3-9,19H,10H2,(H2,18,20).
What are the key properties of 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide?
3-[(3-ethynylanilino)methyl]-4-fluorobenzamide has a molecular weight of 268.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethynylanilino)methyl]-4-fluorobenzamide is sourced from PubChem (CID 28564172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).