N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine

C8H15BrF3NS — CID 107488447

IUPACN-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
SMILESCCSCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-2-14-6-5-13(4-3-9)7-8(10,11)12/h2-7H2,1H3
InChIKeyWZIVRWXJLQNYOW-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.00
Rot. Bonds7

About N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine

N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine (PubChem CID 107488447) has the molecular formula C8H15BrF3NS and a molecular weight of 294.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
PubChem CID107488447
Molecular FormulaC8H15BrF3NS
Molecular Weight294.18 g/mol
Exact Mass293.01
IUPAC NameN-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
SMILESCCSCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-2-14-6-5-13(4-3-9)7-8(10,11)12/h2-7H2,1H3
InChIKeyWZIVRWXJLQNYOW-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-bromoethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107488476
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488246
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine
CID 107488181
N-(2-bromoethyl)-3-ethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488389
N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488353
N-(2-bromoethyl)-3-methoxy-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488262
1-[ethyl(2-ethylsulfanylethyl)amino]-2-methylpropan-2-ol
CID 111462033
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618150
N-(2-bromoethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901327
N-(2-bromoethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518473
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
CID 80691309
N,N-diethyl-2-(10-ethylsulfanyldecylsulfanyl)ethanamine
CID 154220966

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine (CID 107488447) is N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine is CCSCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine?
The InChIKey is WZIVRWXJLQNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NS/c1-2-14-6-5-13(4-3-9)7-8(10,11)12/h2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine has a molecular weight of 294.18 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).