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

C22H22F3NO3 — CID 118325036

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CC(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H22F3NO3/c1-21(2)10-18(17-7-6-15(22(23,24)25)9-19(17)29-21)13-4-3-5-16(8-13)26-11-14(12-26)20(27)28/h3-9,14,18H,10-12H2,1-2H3,(H,27,28)
InChIKeySSKIEOCXFXMWCN-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.92
Rot. Bonds3

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

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325036) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325036
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CC(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H22F3NO3/c1-21(2)10-18(17-7-6-15(22(23,24)25)9-19(17)29-21)13-4-3-5-16(8-13)26-11-14(12-26)20(27)28/h3-9,14,18H,10-12H2,1-2H3,(H,27,28)
InChIKeySSKIEOCXFXMWCN-UHFFFAOYSA-N
XLogP4.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid (CID 118325036) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid is CC1(C)CC(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)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is SSKIEOCXFXMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-21(2)10-18(17-7-6-15(22(23,24)25)9-19(17)29-21)13-4-3-5-16(8-13)26-11-14(12-26)20(27)28/h3-9,14,18H,10-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 405.42 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).