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

C13H9F3INO2S — CID 78949795

IUPAC5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1csc(I)c1
InChIInChI=1S/C13H9F3INO2S/c14-13(15,16)20-10-3-1-8(2-4-10)6-18-12(19)9-5-11(17)21-7-9/h1-5,7H,6H2,(H,18,19)
InChIKeyBVOUCYWLQQSXCJ-UHFFFAOYSA-N
MW427.19 g/mol
LogP4.18
Rot. Bonds4

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

5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide (PubChem CID 78949795) has the molecular formula C13H9F3INO2S and a molecular weight of 427.19 g/mol. Its IUPAC name is 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
PubChem CID78949795
Molecular FormulaC13H9F3INO2S
Molecular Weight427.19 g/mol
Exact Mass426.94
IUPAC Name5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1csc(I)c1
InChIInChI=1S/C13H9F3INO2S/c14-13(15,16)20-10-3-1-8(2-4-10)6-18-12(19)9-5-11(17)21-7-9/h1-5,7H,6H2,(H,18,19)
InChIKeyBVOUCYWLQQSXCJ-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-iodothiophene-3-carboxamide
CID 78948423
5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 46491926
5-iodo-N-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxamide
CID 78949352
N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide
CID 81090858
3-[[(5-iodothiophene-3-carbonyl)amino]methyl]benzoic acid
CID 79685448
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
N-[(3-chloro-4-fluorophenyl)methyl]-5-iodothiophene-3-carboxamide
CID 78948526
3-acetamido-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 17403034
N-[2-(benzylamino)-2-oxoethyl]-5-iodothiophene-3-carboxamide
CID 78948982
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
6-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 146193236
2-(3,4-dimethylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24646594

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide (CID 78949795) is 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)c1csc(I)c1.
What is the InChIKey of 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
The InChIKey is BVOUCYWLQQSXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3INO2S/c14-13(15,16)20-10-3-1-8(2-4-10)6-18-12(19)9-5-11(17)21-7-9/h1-5,7H,6H2,(H,18,19).
What are the key properties of 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide?
5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide has a molecular weight of 427.19 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 78949795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).