N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine

C9H18BrF2NS — CID 107487408

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCN(CCBr)CC(F)F
InChIInChI=1S/C9H18BrF2NS/c1-2-14-7-3-5-13(6-4-10)8-9(11)12/h9H,2-8H2,1H3
InChIKeyPXLFHNCOPFKSIU-UHFFFAOYSA-N
MW290.22 g/mol
LogP3.09
Rot. Bonds9

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine (PubChem CID 107487408) has the molecular formula C9H18BrF2NS and a molecular weight of 290.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine
PubChem CID107487408
Molecular FormulaC9H18BrF2NS
Molecular Weight290.22 g/mol
Exact Mass289.03
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCN(CCBr)CC(F)F
InChIInChI=1S/C9H18BrF2NS/c1-2-14-7-3-5-13(6-4-10)8-9(11)12/h9H,2-8H2,1H3
InChIKeyPXLFHNCOPFKSIU-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 53.09
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-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine
CID 64758739
4-(2-Bromo-3,3,3-trifluoropropyl)-1,4-thiazepane
CID 64759143
4-(2-Bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine
CID 64759172
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-N,N-diethylethanamine
CID 65672166
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-N,N-dimethylethanamine
CID 80355006
5-bromo-N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 107204906
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methylsulfanylpropan-1-amine
CID 107487436
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2-difluoroethanamine
CID 107487627
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)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 107488447
2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine
CID 112663686

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine (CID 107487408) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine is CCSCCCN(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine?
The InChIKey is PXLFHNCOPFKSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrF2NS/c1-2-14-7-3-5-13(6-4-10)8-9(11)12/h9H,2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine has a molecular weight of 290.22 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 107487408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).