N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H17BrF3NS — CID 107488227

IUPACN-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCSCCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-2-15-7-3-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3
InChIKeyIIQQYHBAEXIDFR-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.39
Rot. Bonds8

About N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 107488227) has the molecular formula C9H17BrF3NS and a molecular weight of 308.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID107488227
Molecular FormulaC9H17BrF3NS
Molecular Weight308.21 g/mol
Exact Mass307.02
IUPAC NameN-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCSCCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-2-15-7-3-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3
InChIKeyIIQQYHBAEXIDFR-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.39
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'}

Analyze N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylsulfanylpropan-1-amine
CID 107487408
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-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)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 107488227) is N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CCSCCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is IIQQYHBAEXIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NS/c1-2-15-7-3-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 308.21 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 107488227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).