N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide

C9H11F2N2O2S+ — CID 162568493

IUPACN-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide
SMILESO=C(CNC(=O)[s+]1cccc1)NCC(F)F
InChIInChI=1S/C9H10F2N2O2S/c10-7(11)5-12-8(14)6-13-9(15)16-3-1-2-4-16/h1-4,7H,5-6H2,(H-,12,13,14,15)/p+1
InChIKeyGGQYPKBRCWCUDK-UHFFFAOYSA-O
MW249.26 g/mol
LogP1.37
Rot. Bonds5

About N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide

N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide (PubChem CID 162568493) has the molecular formula C9H11F2N2O2S+ and a molecular weight of 249.26 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide
PubChem CID162568493
Molecular FormulaC9H11F2N2O2S+
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC NameN-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide
SMILESO=C(CNC(=O)[s+]1cccc1)NCC(F)F
InChIInChI=1S/C9H10F2N2O2S/c10-7(11)5-12-8(14)6-13-9(15)16-3-1-2-4-16/h1-4,7H,5-6H2,(H-,12,13,14,15)/p+1
InChIKeyGGQYPKBRCWCUDK-UHFFFAOYSA-O
XLogP1.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide?
The IUPAC name of N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide (CID 162568493) is N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide is O=C(CNC(=O)[s+]1cccc1)NCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide?
The InChIKey is GGQYPKBRCWCUDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10F2N2O2S/c10-7(11)5-12-8(14)6-13-9(15)16-3-1-2-4-16/h1-4,7H,5-6H2,(H-,12,13,14,15)/p+1.
What are the key properties of N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide?
N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide has a molecular weight of 249.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethylamino)-2-oxoethyl]thiophen-1-ium-1-carboxamide is sourced from PubChem (CID 162568493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).