4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide

C12H10F4N2O — CID 54921728

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H10F4N2O/c13-10-6-8(2-1-5-17)3-4-9(10)11(19)18-7-12(14,15)16/h3-4,6H,5,7,17H2,(H,18,19)
InChIKeyVJTQSMIAYNDECZ-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.43
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 54921728) has the molecular formula C12H10F4N2O and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID54921728
Molecular FormulaC12H10F4N2O
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H10F4N2O/c13-10-6-8(2-1-5-17)3-4-9(10)11(19)18-7-12(14,15)16/h3-4,6H,5,7,17H2,(H,18,19)
InChIKeyVJTQSMIAYNDECZ-UHFFFAOYSA-N
XLogP1.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422440
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 63705769
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 62902537
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764886
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 107595348

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide (CID 54921728) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide is NCC#Cc1ccc(C(=O)NCC(F)(F)F)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VJTQSMIAYNDECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O/c13-10-6-8(2-1-5-17)3-4-9(10)11(19)18-7-12(14,15)16/h3-4,6H,5,7,17H2,(H,18,19).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 274.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 54921728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).