N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine

C9H15BrF3NS — CID 102860965

IUPACN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine
SMILESFC(F)(F)SCCN(CCBr)C1CCC1
InChIInChI=1S/C9H15BrF3NS/c10-4-5-14(8-2-1-3-8)6-7-15-9(11,12)13/h8H,1-7H2
InChIKeyOUSKFWAVNLZDJT-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.49
Rot. Bonds6

About N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine

N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine (PubChem CID 102860965) has the molecular formula C9H15BrF3NS and a molecular weight of 306.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine
PubChem CID102860965
Molecular FormulaC9H15BrF3NS
Molecular Weight306.19 g/mol
Exact Mass305.01
IUPAC NameN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine
SMILESFC(F)(F)SCCN(CCBr)C1CCC1
InChIInChI=1S/C9H15BrF3NS/c10-4-5-14(8-2-1-3-8)6-7-15-9(11,12)13/h8H,1-7H2
InChIKeyOUSKFWAVNLZDJT-UHFFFAOYSA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.49
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]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine (CID 102860965) is N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine is FC(F)(F)SCCN(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine?
The InChIKey is OUSKFWAVNLZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NS/c10-4-5-14(8-2-1-3-8)6-7-15-9(11,12)13/h8H,1-7H2.
What are the key properties of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine?
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine has a molecular weight of 306.19 g/mol, XLogP of 3.49, 6 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]cyclobutanamine is sourced from PubChem (CID 102860965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).