1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine

C15H19BrF3NO — CID 150615617

IUPAC1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
SMILESCC(C)(C)OC1CN(Cc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C15H19BrF3NO/c1-14(2,3)21-12-8-20(9-12)7-10-4-5-11(16)6-13(10)15(17,18)19/h4-6,12H,7-9H2,1-3H3
InChIKeyIUUYEEMCYLODKJ-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.47
Rot. Bonds3

About 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine (PubChem CID 150615617) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
PubChem CID150615617
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
SMILESCC(C)(C)OC1CN(Cc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C15H19BrF3NO/c1-14(2,3)21-12-8-20(9-12)7-10-4-5-11(16)6-13(10)15(17,18)19/h4-6,12H,7-9H2,1-3H3
InChIKeyIUUYEEMCYLODKJ-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine (CID 150615617) is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine is CC(C)(C)OC1CN(Cc2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
The InChIKey is IUUYEEMCYLODKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c1-14(2,3)21-12-8-20(9-12)7-10-4-5-11(16)6-13(10)15(17,18)19/h4-6,12H,7-9H2,1-3H3.
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine has a molecular weight of 366.22 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine is sourced from PubChem (CID 150615617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).