3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide

C11H11F3N2OS — CID 63799364

IUPAC3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)4-6-16-10(17)9-8(2-1-5-15)3-7-18-9/h3,7H,4-6,15H2,(H,16,17)
InChIKeyUPGBLHBDDXEEPA-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.74
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (PubChem CID 63799364) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
PubChem CID63799364
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)4-6-16-10(17)9-8(2-1-5-15)3-7-18-9/h3,7H,4-6,15H2,(H,16,17)
InChIKeyUPGBLHBDDXEEPA-UHFFFAOYSA-N
XLogP1.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 115521772
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 55238799
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 63800040
3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxamide
CID 106217855
3-(3-aminoprop-1-ynyl)-N-[3-(cyclopropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 79395534
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 63798987
3-bromo-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63801472
3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586271

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (CID 63799364) is 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)NCCC(F)(F)F.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The InChIKey is UPGBLHBDDXEEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c12-11(13,14)4-6-16-10(17)9-8(2-1-5-15)3-7-18-9/h3,7H,4-6,15H2,(H,16,17).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide has a molecular weight of 276.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is sourced from PubChem (CID 63799364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).