[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium

C11H13BrF3N2OS+ — CID 59253799

IUPAC[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CCSC(F)(F)F)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrF3N2OS/c12-7-1-3-8(4-2-7)17-10(18)9(16)5-6-19-11(13,14)15/h1-4,9H,5-6,16H2,(H,17,18)/p+1/t9-/m0/s1
InChIKeyQOBYSVAGJVOMCC-VIFPVBQESA-O
MW358.20 g/mol
LogP2.64
Rot. Bonds5

About [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium

[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium (PubChem CID 59253799) has the molecular formula C11H13BrF3N2OS+ and a molecular weight of 358.20 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
PubChem CID59253799
Molecular FormulaC11H13BrF3N2OS+
Molecular Weight358.20 g/mol
Exact Mass356.99
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CCSC(F)(F)F)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrF3N2OS/c12-7-1-3-8(4-2-7)17-10(18)9(16)5-6-19-11(13,14)15/h1-4,9H,5-6,16H2,(H,17,18)/p+1/t9-/m0/s1
InChIKeyQOBYSVAGJVOMCC-VIFPVBQESA-O
XLogP2.64
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride
CID 173029098
2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617831
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
N-(4-bromophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 532144
(2R)-2-(4-bromophenoxy)-N-(4-fluorophenyl)propanamide
CID 7815653
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826
N-(4-bromophenyl)-2-(4-fluorophenoxy)propanamide
CID 3305617
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium (CID 59253799) is [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium is [NH3+][C@@H](CCSC(F)(F)F)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
The InChIKey is QOBYSVAGJVOMCC-VIFPVBQESA-O. The full InChI is InChI=1S/C11H12BrF3N2OS/c12-7-1-3-8(4-2-7)17-10(18)9(16)5-6-19-11(13,14)15/h1-4,9H,5-6,16H2,(H,17,18)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium has a molecular weight of 358.20 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium is sourced from PubChem (CID 59253799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).