1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid

C21H21F3N2O3 — CID 118325282

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H21F3N2O3/c1-20(2)12-26(17-7-6-14(21(22,23)24)8-18(17)29-20)16-5-3-4-15(9-16)25-10-13(11-25)19(27)28/h3-9,13H,10-12H2,1-2H3,(H,27,28)
InChIKeyQTTAOWHIALHSLJ-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.54
Rot. Bonds3

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325282) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325282
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H21F3N2O3/c1-20(2)12-26(17-7-6-14(21(22,23)24)8-18(17)29-20)16-5-3-4-15(9-16)25-10-13(11-25)19(27)28/h3-9,13H,10-12H2,1-2H3,(H,27,28)
InChIKeyQTTAOWHIALHSLJ-UHFFFAOYSA-N
XLogP4.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid (CID 118325282) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid is CC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is QTTAOWHIALHSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-20(2)12-26(17-7-6-14(21(22,23)24)8-18(17)29-20)16-5-3-4-15(9-16)25-10-13(11-25)19(27)28/h3-9,13H,10-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).