5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide

C13H9F3N2O4S — CID 46491926

IUPAC5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H9F3N2O4S/c14-13(15,16)22-10-3-1-8(2-4-10)6-17-12(19)9-5-11(18(20)21)23-7-9/h1-5,7H,6H2,(H,17,19)
InChIKeyHQLLTUGUCNRELA-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.48
Rot. Bonds5

About 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide

5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide (PubChem CID 46491926) has the molecular formula C13H9F3N2O4S and a molecular weight of 346.29 g/mol. Its IUPAC name is 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
PubChem CID46491926
Molecular FormulaC13H9F3N2O4S
Molecular Weight346.29 g/mol
Exact Mass346.02
IUPAC Name5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H9F3N2O4S/c14-13(15,16)22-10-3-1-8(2-4-10)6-17-12(19)9-5-11(18(20)21)23-7-9/h1-5,7H,6H2,(H,17,19)
InChIKeyHQLLTUGUCNRELA-UHFFFAOYSA-N
XLogP3.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 78949795
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
3-acetamido-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 17403034
5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide
CID 46486897
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
6-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 146193236
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
2-(3,4-dimethylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24646594
5-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 135309187
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate
CID 10049366

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide (CID 46491926) is 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
The InChIKey is HQLLTUGUCNRELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4S/c14-13(15,16)22-10-3-1-8(2-4-10)6-17-12(19)9-5-11(18(20)21)23-7-9/h1-5,7H,6H2,(H,17,19).
What are the key properties of 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 46491926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).