N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide

C13H9F3N2O3S — CID 99839977

IUPACN-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(CC(F)F)c1ccc(F)cc1
InChIInChI=1S/C13H9F3N2O3S/c14-8-1-3-9(4-2-8)17(7-11(15)16)13(19)10-5-6-12(22-10)18(20)21/h1-6,11H,7H2
InChIKeyAQVJRYHEJYWJTI-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.71
Rot. Bonds5

About N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide

N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide (PubChem CID 99839977) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide
PubChem CID99839977
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC NameN-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(CC(F)F)c1ccc(F)cc1
InChIInChI=1S/C13H9F3N2O3S/c14-8-1-3-9(4-2-8)17(7-11(15)16)13(19)10-5-6-12(22-10)18(20)21/h1-6,11H,7H2
InChIKeyAQVJRYHEJYWJTI-UHFFFAOYSA-N
XLogP3.71
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide (CID 99839977) is N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide is O=C(c1ccc([N+](=O)[O-])s1)N(CC(F)F)c1ccc(F)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is AQVJRYHEJYWJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-8-1-3-9(4-2-8)17(7-11(15)16)13(19)10-5-6-12(22-10)18(20)21/h1-6,11H,7H2.
What are the key properties of N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 330.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 99839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).