2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide

C11H12BrF3N2OS — CID 87194499

IUPAC2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide
SMILESNC(CCSC(F)(F)F)C(=O)N(Br)c1ccccc1
InChIInChI=1S/C11H12BrF3N2OS/c12-17(8-4-2-1-3-5-8)10(18)9(16)6-7-19-11(13,14)15/h1-5,9H,6-7,16H2
InChIKeyXQPIBLZZNFZGGQ-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.30
Rot. Bonds5

About 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide

2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide (PubChem CID 87194499) has the molecular formula C11H12BrF3N2OS and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide.

Molecular Properties

Compound Name2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide
PubChem CID87194499
Molecular FormulaC11H12BrF3N2OS
Molecular Weight357.20 g/mol
Exact Mass355.98
IUPAC Name2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide
SMILESNC(CCSC(F)(F)F)C(=O)N(Br)c1ccccc1
InChIInChI=1S/C11H12BrF3N2OS/c12-17(8-4-2-1-3-5-8)10(18)9(16)6-7-19-11(13,14)15/h1-5,9H,6-7,16H2
InChIKeyXQPIBLZZNFZGGQ-UHFFFAOYSA-N
XLogP3.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-5-(trifluoromethylsulfanyl)pentan-2-one
CID 143500605
2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
CID 116616747
methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
CID 11127699
2-amino-N-benzyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 60938216
1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627776
(2S)-2-amino-N-butyl-N-phenylpentanamide
CID 107569866
1-(4-chlorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627770
2-amino-4-phenylsulfanylbutanamide
CID 63033398
2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
CID 106429398
(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide
CID 104907611
2-amino-N-cyclopropyl-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 114927967
(2R)-2-amino-N-[2-(N-methylanilino)ethyl]-4-methylsulfanylbutanamide
CID 104908153

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide?
The IUPAC name of 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide (CID 87194499) is 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide.
What is the SMILES notation for 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide?
The canonical SMILES for 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide is NC(CCSC(F)(F)F)C(=O)N(Br)c1ccccc1.
What is the InChIKey of 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide?
The InChIKey is XQPIBLZZNFZGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2OS/c12-17(8-4-2-1-3-5-8)10(18)9(16)6-7-19-11(13,14)15/h1-5,9H,6-7,16H2.
What are the key properties of 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide?
2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide has a molecular weight of 357.20 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-bromo-N-phenyl-4-(trifluoromethylsulfanyl)butanamide is sourced from PubChem (CID 87194499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).