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

C22H23F3N2O3 — CID 118325257

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)C2)cc1N1CC(C)(C)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H23F3N2O3/c1-13-4-6-16(26-10-14(11-26)20(28)29)9-18(13)27-12-21(2,3)30-19-8-15(22(23,24)25)5-7-17(19)27/h4-9,14H,10-12H2,1-3H3,(H,28,29)
InChIKeyJSFISGHECVIHFZ-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.84
Rot. Bonds3

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

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid (PubChem CID 118325257) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid
PubChem CID118325257
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)C2)cc1N1CC(C)(C)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H23F3N2O3/c1-13-4-6-16(26-10-14(11-26)20(28)29)9-18(13)27-12-21(2,3)30-19-8-15(22(23,24)25)5-7-17(19)27/h4-9,14H,10-12H2,1-3H3,(H,28,29)
InChIKeyJSFISGHECVIHFZ-UHFFFAOYSA-N
XLogP4.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.84
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]-4-methylphenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid (CID 118325257) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid is Cc1ccc(N2CC(C(=O)O)C2)cc1N1CC(C)(C)Oc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid?
The InChIKey is JSFISGHECVIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-13-4-6-16(26-10-14(11-26)20(28)29)9-18(13)27-12-21(2,3)30-19-8-15(22(23,24)25)5-7-17(19)27/h4-9,14H,10-12H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-4-methylphenyl]azetidine-3-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 4.84, 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]-4-methylphenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).