1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid

C22H20F6N2O3 — CID 126645053

IUPAC1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(C(F)(F)F)c2c(cc(C(F)(F)F)cc2-c2cccc(N3CC(C(=O)O)C3)c2)O1
InChIInChI=1S/C22H20F6N2O3/c1-20(2)11-30(22(26,27)28)18-16(7-14(21(23,24)25)8-17(18)33-20)12-4-3-5-15(6-12)29-9-13(10-29)19(31)32/h3-8,13H,9-11H2,1-2H3,(H,31,32)
InChIKeyVVRDJPXHAHCQRO-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.39
Rot. Bonds3

About 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 126645053) has the molecular formula C22H20F6N2O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID126645053
Molecular FormulaC22H20F6N2O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(C(F)(F)F)c2c(cc(C(F)(F)F)cc2-c2cccc(N3CC(C(=O)O)C3)c2)O1
InChIInChI=1S/C22H20F6N2O3/c1-20(2)11-30(22(26,27)28)18-16(7-14(21(23,24)25)8-17(18)33-20)12-4-3-5-15(6-12)29-9-13(10-29)19(31)32/h3-8,13H,9-11H2,1-2H3,(H,31,32)
InChIKeyVVRDJPXHAHCQRO-UHFFFAOYSA-N
XLogP5.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118331380
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776435
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776421
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118325076
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126644754
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
CID 118325028
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 140776453
1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331365
1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331359

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid (CID 126645053) is 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid is CC1(C)CN(C(F)(F)F)c2c(cc(C(F)(F)F)cc2-c2cccc(N3CC(C(=O)O)C3)c2)O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is VVRDJPXHAHCQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O3/c1-20(2)11-30(22(26,27)28)18-16(7-14(21(23,24)25)8-17(18)33-20)12-4-3-5-15(6-12)29-9-13(10-29)19(31)32/h3-8,13H,9-11H2,1-2H3,(H,31,32).
What are the key properties of 1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 474.40 g/mol, XLogP of 5.39, 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-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 126645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).