[2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium

C15H17F2N2OS+ — CID 8718033

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1cccs1
InChIInChI=1S/C15H16F2N2OS/c1-2-19(9-12-4-3-7-21-12)10-15(20)18-11-5-6-13(16)14(17)8-11/h3-8H,2,9-10H2,1H3,(H,18,20)/p+1
InChIKeyGQSDWOASBAGZRX-UHFFFAOYSA-O
MW311.38 g/mol
LogP2.07
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium

[2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8718033) has the molecular formula C15H17F2N2OS+ and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8718033
Molecular FormulaC15H17F2N2OS+
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1cccs1
InChIInChI=1S/C15H16F2N2OS/c1-2-19(9-12-4-3-7-21-12)10-15(20)18-11-5-6-13(16)14(17)8-11/h3-8H,2,9-10H2,1H3,(H,18,20)/p+1
InChIKeyGQSDWOASBAGZRX-UHFFFAOYSA-O
XLogP2.07
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (CID 8718033) is [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is CC[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1cccs1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is GQSDWOASBAGZRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16F2N2OS/c1-2-19(9-12-4-3-7-21-12)10-15(20)18-11-5-6-13(16)14(17)8-11/h3-8H,2,9-10H2,1H3,(H,18,20)/p+1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
[2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 311.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).