3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide

C9H9BrF3NOS — CID 79039212

IUPAC3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C9H9BrF3NOS/c10-6-2-5-16-7(6)8(15)14-4-1-3-9(11,12)13/h2,5H,1,3-4H2,(H,14,15)
InChIKeyQLDPCSYXCBBHQP-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.58
Rot. Bonds4

About 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide

3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide (PubChem CID 79039212) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
PubChem CID79039212
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C9H9BrF3NOS/c10-6-2-5-16-7(6)8(15)14-4-1-3-9(11,12)13/h2,5H,1,3-4H2,(H,14,15)
InChIKeyQLDPCSYXCBBHQP-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide 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

3-bromo-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63801472
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 115521772
3-bromo-N-(4-chloropentyl)thiophene-2-carboxamide
CID 106129487
3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
CID 4985303
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 62032969
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
3-bromo-N-[3-oxo-3-(propylamino)propyl]thiophene-2-carboxamide
CID 47343371
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
3-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 60778137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide (CID 79039212) is 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide is O=C(NCCCC(F)(F)F)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
The InChIKey is QLDPCSYXCBBHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c10-6-2-5-16-7(6)8(15)14-4-1-3-9(11,12)13/h2,5H,1,3-4H2,(H,14,15).
What are the key properties of 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide has a molecular weight of 316.14 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide is sourced from PubChem (CID 79039212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).