2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine

C7H13BrF3NS — CID 112663686

IUPAC2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine
SMILESCSCCN(C)CC(Br)C(F)(F)F
InChIInChI=1S/C7H13BrF3NS/c1-12(3-4-13-2)5-6(8)7(9,10)11/h6H,3-5H2,1-2H3
InChIKeyWPKJSNDUSGCPFT-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.61
Rot. Bonds5

About 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine

2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine (PubChem CID 112663686) has the molecular formula C7H13BrF3NS and a molecular weight of 280.15 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine
PubChem CID112663686
Molecular FormulaC7H13BrF3NS
Molecular Weight280.15 g/mol
Exact Mass278.99
IUPAC Name2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine
SMILESCSCCN(C)CC(Br)C(F)(F)F
InChIInChI=1S/C7H13BrF3NS/c1-12(3-4-13-2)5-6(8)7(9,10)11/h6H,3-5H2,1-2H3
InChIKeyWPKJSNDUSGCPFT-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
The IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine (CID 112663686) is 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
The canonical SMILES for 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine is CSCCN(C)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
The InChIKey is WPKJSNDUSGCPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF3NS/c1-12(3-4-13-2)5-6(8)7(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine has a molecular weight of 280.15 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 112663686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).