3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine

C12H13BrF3NS — CID 116628090

IUPAC3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine
SMILESFC(F)(F)SCCC1(c2ccc(Br)cc2)CNC1
InChIInChI=1S/C12H13BrF3NS/c13-10-3-1-9(2-4-10)11(7-17-8-11)5-6-18-12(14,15)16/h1-4,17H,5-8H2
InChIKeyMVNHZCUIYFQQOM-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.93
Rot. Bonds4

About 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine

3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine (PubChem CID 116628090) has the molecular formula C12H13BrF3NS and a molecular weight of 340.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine
PubChem CID116628090
Molecular FormulaC12H13BrF3NS
Molecular Weight340.21 g/mol
Exact Mass338.99
IUPAC Name3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine
SMILESFC(F)(F)SCCC1(c2ccc(Br)cc2)CNC1
InChIInChI=1S/C12H13BrF3NS/c13-10-3-1-9(2-4-10)11(7-17-8-11)5-6-18-12(14,15)16/h1-4,17H,5-8H2
InChIKeyMVNHZCUIYFQQOM-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine
CID 114210618
3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine
CID 79460824
2-[2-[3-(4-bromophenyl)azetidin-3-yl]ethyl]-1-methylimidazole
CID 114532872
3-[2-(4-bromophenoxy)ethyl]-3-phenylazetidine
CID 79451771
3-[(2-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)azetidine
CID 79460518
3-(4-bromophenyl)-3-[(5-bromothiophen-2-yl)methyl]azetidine
CID 79460617
3-(4-bromophenyl)-3-[(5-chlorothiophen-2-yl)methyl]azetidine
CID 79460309
5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
CID 79460711
3-(4-bromophenyl)azetidin-3-ol;hydrochloride
CID 122164542
2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone
CID 167955701
3-(4-bromophenyl)-3-[(3-methoxyphenyl)methyl]azetidine
CID 79459633
N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine
CID 75529857

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine?
The IUPAC name of 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine (CID 116628090) is 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine.
What is the SMILES notation for 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine?
The canonical SMILES for 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine is FC(F)(F)SCCC1(c2ccc(Br)cc2)CNC1.
What is the InChIKey of 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine?
The InChIKey is MVNHZCUIYFQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NS/c13-10-3-1-9(2-4-10)11(7-17-8-11)5-6-18-12(14,15)16/h1-4,17H,5-8H2.
What are the key properties of 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine?
3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine has a molecular weight of 340.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[2-(trifluoromethylsulfanyl)ethyl]azetidine is sourced from PubChem (CID 116628090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).