3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine

C11H9BrF3N — CID 163262931

IUPAC3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine
SMILESFC(F)(F)c1cc(C=C2CNC2)ccc1Br
InChIInChI=1S/C11H9BrF3N/c12-10-2-1-7(3-8-5-16-6-8)4-9(10)11(13,14)15/h1-4,16H,5-6H2
InChIKeyKCBMRTGEHOMBEC-UHFFFAOYSA-N
MW292.10 g/mol
LogP3.45
Rot. Bonds1

About 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine

3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine (PubChem CID 163262931) has the molecular formula C11H9BrF3N and a molecular weight of 292.10 g/mol. Its IUPAC name is 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine.

Molecular Properties

Compound Name3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine
PubChem CID163262931
Molecular FormulaC11H9BrF3N
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine
SMILESFC(F)(F)c1cc(C=C2CNC2)ccc1Br
InChIInChI=1S/C11H9BrF3N/c12-10-2-1-7(3-8-5-16-6-8)4-9(10)11(13,14)15/h1-4,16H,5-6H2
InChIKeyKCBMRTGEHOMBEC-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine?
The IUPAC name of 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine (CID 163262931) is 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine.
What is the SMILES notation for 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine?
The canonical SMILES for 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine is FC(F)(F)c1cc(C=C2CNC2)ccc1Br.
What is the InChIKey of 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine?
The InChIKey is KCBMRTGEHOMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N/c12-10-2-1-7(3-8-5-16-6-8)4-9(10)11(13,14)15/h1-4,16H,5-6H2.
What are the key properties of 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine?
3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine has a molecular weight of 292.10 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]azetidine is sourced from PubChem (CID 163262931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).