N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine

C7H13BrF3NS — CID 107488253

IUPACN-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C7H13BrF3NS/c1-13-5-4-12(3-2-8)6-7(9,10)11/h2-6H2,1H3
InChIKeyPAGFPORGKYAVCD-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.61
Rot. Bonds6

About N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine

N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 107488253) has the molecular formula C7H13BrF3NS and a molecular weight of 280.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine
PubChem CID107488253
Molecular FormulaC7H13BrF3NS
Molecular Weight280.15 g/mol
Exact Mass278.99
IUPAC NameN-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C7H13BrF3NS/c1-13-5-4-12(3-2-8)6-7(9,10)11/h2-6H2,1H3
InChIKeyPAGFPORGKYAVCD-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine (CID 107488253) is N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine is CSCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is PAGFPORGKYAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF3NS/c1-13-5-4-12(3-2-8)6-7(9,10)11/h2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine?
N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 280.15 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 107488253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).