N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

C9H17BrF3NS — CID 116618141

IUPACN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCCCCN(CCBr)CCSC(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-2-3-5-14(6-4-10)7-8-15-9(11,12)13/h2-8H2,1H3
InChIKeySVEPMEKYVFNVBZ-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.74
Rot. Bonds8

About N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (PubChem CID 116618141) has the molecular formula C9H17BrF3NS and a molecular weight of 308.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
PubChem CID116618141
Molecular FormulaC9H17BrF3NS
Molecular Weight308.21 g/mol
Exact Mass307.02
IUPAC NameN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCCCCN(CCBr)CCSC(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-2-3-5-14(6-4-10)7-8-15-9(11,12)13/h2-8H2,1H3
InChIKeySVEPMEKYVFNVBZ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (CID 116618141) is N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is CCCCN(CCBr)CCSC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is SVEPMEKYVFNVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NS/c1-2-3-5-14(6-4-10)7-8-15-9(11,12)13/h2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 308.21 g/mol, XLogP of 3.74, 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-(trifluoromethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 116618141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).