[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C15H17BrFN2OS+ — CID 9433734

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2OS/c1-10-5-6-21-14(10)8-19(2)9-15(20)18-13-4-3-11(16)7-12(13)17/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1
InChIKeyISDBWAILASXMEH-UHFFFAOYSA-O
MW372.28 g/mol
LogP2.61
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 9433734) has the molecular formula C15H17BrFN2OS+ and a molecular weight of 372.28 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID9433734
Molecular FormulaC15H17BrFN2OS+
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2OS/c1-10-5-6-21-14(10)8-19(2)9-15(20)18-13-4-3-11(16)7-12(13)17/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1
InChIKeyISDBWAILASXMEH-UHFFFAOYSA-O
XLogP2.61
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.61
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-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 9433734) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)CC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is ISDBWAILASXMEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrFN2OS/c1-10-5-6-21-14(10)8-19(2)9-15(20)18-13-4-3-11(16)7-12(13)17/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 372.28 g/mol, XLogP of 2.61, 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-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9433734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).