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

C16H20BrF3N2O2 — CID 118139375

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NCc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-12-8-22(9-12)14(23)21-7-10-4-5-11(17)6-13(10)16(18,19)20/h4-6,12H,7-9H2,1-3H3,(H,21,23)
InChIKeyRKQDVDYEQNONCR-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.18
Rot. Bonds3

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

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139375) has the molecular formula C16H20BrF3N2O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID118139375
Molecular FormulaC16H20BrF3N2O2
Molecular Weight409.25 g/mol
Exact Mass408.07
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NCc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-12-8-22(9-12)14(23)21-7-10-4-5-11(17)6-13(10)16(18,19)20/h4-6,12H,7-9H2,1-3H3,(H,21,23)
InChIKeyRKQDVDYEQNONCR-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide with MolForge

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Related Compounds

1-[(4-Bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
CID 56787624
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 72137157
3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
CID 70219761
1-[[4-Bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
CID 150615617
3-[(2-methylpropan-2-yl)oxy]-N-[[2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
CID 162572420
1-[[4-Bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 84595173
3-[(5-Bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86826115
(2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 95765273
(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 95765274
N-[(4-bromo-2-methylphenyl)methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118138973
N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139306

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139375) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NCc2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is RKQDVDYEQNONCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-12-8-22(9-12)14(23)21-7-10-4-5-11(17)6-13(10)16(18,19)20/h4-6,12H,7-9H2,1-3H3,(H,21,23).
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 409.25 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118139375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).