2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide

C16H12ClFN2O — CID 60822368

IUPAC2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide
SMILESNCC#Cc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O/c17-14-10-12(7-8-15(14)18)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)
InChIKeyKBHOYZXZJIFCMR-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.04
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide

2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide (PubChem CID 60822368) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide
PubChem CID60822368
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide
SMILESNCC#Cc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O/c17-14-10-12(7-8-15(14)18)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)
InChIKeyKBHOYZXZJIFCMR-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-(5-chloro-2-fluorophenyl)benzamide
CID 60821946
2-(3-aminoprop-1-ynyl)-N-(2,4-dichlorophenyl)benzamide
CID 60820786
N-(4-fluoro-3-methylphenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62812600
N-(3-chloro-4-fluorophenyl)-2-iodobenzamide
CID 615783
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpyridine-3-carboxamide
CID 104780767
2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 60822506
3-amino-2-chloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 112574586
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-phenylacetamide
CID 104780831
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 107521373
2-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzamide
CID 62914525

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide (CID 60822368) is 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide is NCC#Cc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide?
The InChIKey is KBHOYZXZJIFCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-14-10-12(7-8-15(14)18)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-(3-chloro-4-fluorophenyl)benzamide?
2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-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-(3-chloro-4-fluorophenyl)benzamide is sourced from PubChem (CID 60822368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).