4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C19H13F3N2O4S — CID 19497034

IUPAC4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cc(COc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H13F3N2O4S/c20-19(21,22)15-3-1-2-4-16(15)23-18(25)17-9-12(11-29-17)10-28-14-7-5-13(6-8-14)24(26)27/h1-9,11H,10H2,(H,23,25)
InChIKeyNWUHYJIZCVALSC-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.51
Rot. Bonds6

About 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide

4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 19497034) has the molecular formula C19H13F3N2O4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID19497034
Molecular FormulaC19H13F3N2O4S
Molecular Weight422.38 g/mol
Exact Mass422.05
IUPAC Name4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cc(COc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H13F3N2O4S/c20-19(21,22)15-3-1-2-4-16(15)23-18(25)17-9-12(11-29-17)10-28-14-7-5-13(6-8-14)24(26)27/h1-9,11H,10H2,(H,23,25)
InChIKeyNWUHYJIZCVALSC-UHFFFAOYSA-N
XLogP5.51
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.51
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

4-(naphthalen-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19498923
4-[(4-nitrophenoxy)methyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
CID 19497084
N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
N-(2-methoxy-4-nitrophenyl)-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19498978
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495064
N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500938
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
CID 19505427
4-[(4-fluorophenoxy)methyl]-N-phenylthiophene-2-carboxamide
CID 19469454
N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500840
4-[(3,5-dimethylphenoxy)methyl]-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 19505471

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 19497034) is 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1cc(COc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is NWUHYJIZCVALSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4S/c20-19(21,22)15-3-1-2-4-16(15)23-18(25)17-9-12(11-29-17)10-28-14-7-5-13(6-8-14)24(26)27/h1-9,11H,10H2,(H,23,25).
What are the key properties of 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 422.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 19497034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).