N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide

C13H10F2N2O3S — CID 47046745

IUPACN-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide
SMILESCC(NC(=O)c1csc([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C13H10F2N2O3S/c1-7(10-3-2-9(14)5-11(10)15)16-13(18)8-4-12(17(19)20)21-6-8/h2-7H,1H3,(H,16,18)
InChIKeyJCGRZSWZCGYGLV-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.43
Rot. Bonds4

About N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide

N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide (PubChem CID 47046745) has the molecular formula C13H10F2N2O3S and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide
PubChem CID47046745
Molecular FormulaC13H10F2N2O3S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide
SMILESCC(NC(=O)c1csc([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C13H10F2N2O3S/c1-7(10-3-2-9(14)5-11(10)15)16-13(18)8-4-12(17(19)20)21-6-8/h2-7H,1H3,(H,16,18)
InChIKeyJCGRZSWZCGYGLV-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide (CID 47046745) is N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide is CC(NC(=O)c1csc([N+](=O)[O-])c1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is JCGRZSWZCGYGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3S/c1-7(10-3-2-9(14)5-11(10)15)16-13(18)8-4-12(17(19)20)21-6-8/h2-7H,1H3,(H,16,18).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide?
N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 312.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 47046745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).