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

C8H16BrF2NS — CID 107487627

IUPACN-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine
SMILESCCSCCN(CCBr)CC(F)F
InChIInChI=1S/C8H16BrF2NS/c1-2-13-6-5-12(4-3-9)7-8(10)11/h8H,2-7H2,1H3
InChIKeyLDQIXYNLRXYBAT-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.70
Rot. Bonds8

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

N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine (PubChem CID 107487627) has the molecular formula C8H16BrF2NS and a molecular weight of 276.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine
PubChem CID107487627
Molecular FormulaC8H16BrF2NS
Molecular Weight276.19 g/mol
Exact Mass275.02
IUPAC NameN-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine
SMILESCCSCCN(CCBr)CC(F)F
InChIInChI=1S/C8H16BrF2NS/c1-2-13-6-5-12(4-3-9)7-8(10)11/h8H,2-7H2,1H3
InChIKeyLDQIXYNLRXYBAT-UHFFFAOYSA-N
XLogP2.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.70
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

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-N,N-diethylethanamine
CID 65672166
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine
CID 107487408
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methylsulfanylpropan-1-amine
CID 107487436
N-(2-bromoethyl)-2,2-difluoro-N-(2-methylsulfanylethyl)ethanamine
CID 107487437
N-(2-bromoethyl)-2,2-difluoro-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 107487650
N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488227
N-(2-bromoethyl)-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488251
N-(2-bromoethyl)-2,2,2-trifluoro-N-(2-methylsulfanylethyl)ethanamine
CID 107488253
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 107488447
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 107488513
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 116618133
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 116618141

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine (CID 107487627) is N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine is CCSCCN(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine?
The InChIKey is LDQIXYNLRXYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrF2NS/c1-2-13-6-5-12(4-3-9)7-8(10)11/h8H,2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine has a molecular weight of 276.19 g/mol, XLogP of 2.70, 8 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-difluoroethanamine is sourced from PubChem (CID 107487627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).