[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C14H15BrFN2OS+ — CID 9054426

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccsc1
InChIInChI=1S/C14H14BrFN2OS/c1-18(7-10-4-5-20-9-10)8-14(19)17-13-3-2-11(15)6-12(13)16/h2-6,9H,7-8H2,1H3,(H,17,19)/p+1
InChIKeyCMLHVXKNSFDTQZ-UHFFFAOYSA-O
MW358.26 g/mol
LogP2.30
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054426) has the molecular formula C14H15BrFN2OS+ and a molecular weight of 358.26 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054426
Molecular FormulaC14H15BrFN2OS+
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccsc1
InChIInChI=1S/C14H14BrFN2OS/c1-18(7-10-4-5-20-9-10)8-14(19)17-13-3-2-11(15)6-12(13)16/h2-6,9H,7-8H2,1H3,(H,17,19)/p+1
InChIKeyCMLHVXKNSFDTQZ-UHFFFAOYSA-O
XLogP2.30
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054426) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccsc1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is CMLHVXKNSFDTQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14BrFN2OS/c1-18(7-10-4-5-20-9-10)8-14(19)17-13-3-2-11(15)6-12(13)16/h2-6,9H,7-8H2,1H3,(H,17,19)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 358.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).