2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide

C16H12ClFN2O — CID 60821946

IUPAC2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide
SMILESNCC#Cc1ccccc1C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C16H12ClFN2O/c17-12-7-8-14(18)15(10-12)20-16(21)13-6-2-1-4-11(13)5-3-9-19/h1-2,4,6-8,10H,9,19H2,(H,20,21)
InChIKeyHIAWSYCCDPBTTP-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.04
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide

2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide (PubChem CID 60821946) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide
PubChem CID60821946
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide
SMILESNCC#Cc1ccccc1C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C16H12ClFN2O/c17-12-7-8-14(18)15(10-12)20-16(21)13-6-2-1-4-11(13)5-3-9-19/h1-2,4,6-8,10H,9,19H2,(H,20,21)
InChIKeyHIAWSYCCDPBTTP-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.04
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

2-(3-aminoprop-1-ynyl)-N-(2,4-dichlorophenyl)benzamide
CID 60820786
2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide
CID 60822368
2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 60822506
N-(2-chloro-5-fluorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 107530967
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-hydroxybenzamide
CID 60804128
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-chloro-5-hydroxybenzamide
CID 106502755
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-2-hydroxybenzamide
CID 107016183
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2,5-dimethylfuran-3-carboxamide
CID 81269162
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-4-hydroxybenzamide
CID 81268855
5-(3-aminoprop-1-ynyl)-N-(2-fluorophenyl)-2-methylbenzamide
CID 65310924

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide (CID 60821946) is 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide is NCC#Cc1ccccc1C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide?
The InChIKey is HIAWSYCCDPBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-12-7-8-14(18)15(10-12)20-16(21)13-6-2-1-4-11(13)5-3-9-19/h1-2,4,6-8,10H,9,19H2,(H,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide?
2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide has a molecular weight of 302.74 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide is sourced from PubChem (CID 60821946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).