5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide

C13H11F5N2O — CID 106295376

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCC(F)(F)C(F)F)c1
InChIInChI=1S/C13H11F5N2O/c14-10-4-3-8(2-1-5-19)6-9(10)11(21)20-7-13(17,18)12(15)16/h3-4,6,12H,5,7,19H2,(H,20,21)
InChIKeyADNQBGJULWFIHJ-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.77
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide (PubChem CID 106295376) has the molecular formula C13H11F5N2O and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
PubChem CID106295376
Molecular FormulaC13H11F5N2O
Molecular Weight306.23 g/mol
Exact Mass306.08
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCC(F)(F)C(F)F)c1
InChIInChI=1S/C13H11F5N2O/c14-10-4-3-8(2-1-5-19)6-9(10)11(21)20-7-13(17,18)12(15)16/h3-4,6,12H,5,7,19H2,(H,20,21)
InChIKeyADNQBGJULWFIHJ-UHFFFAOYSA-N
XLogP1.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
2-fluoro-N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzamide
CID 103528324
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
2-fluoro-5-sulfamoyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528381
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
CID 106098212
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 61466175
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 60822533
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897516
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406855
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316
5-(3-aminoprop-1-ynyl)-2-fluoro-N-morpholin-4-ylbenzamide
CID 83023656
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
CID 114913806

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide (CID 106295376) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide is NCC#Cc1ccc(F)c(C(=O)NCC(F)(F)C(F)F)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide?
The InChIKey is ADNQBGJULWFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O/c14-10-4-3-8(2-1-5-19)6-9(10)11(21)20-7-13(17,18)12(15)16/h3-4,6,12H,5,7,19H2,(H,20,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide has a molecular weight of 306.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide is sourced from PubChem (CID 106295376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).