1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid

C23H26F3NO3 — CID 118331356

IUPAC1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESCCC(CC)COc1ccc(C(F)(F)F)cc1-c1cccc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H26F3NO3/c1-3-15(4-2)14-30-21-9-8-18(23(24,25)26)11-20(21)16-6-5-7-19(10-16)27-12-17(13-27)22(28)29/h5-11,15,17H,3-4,12-14H2,1-2H3,(H,28,29)
InChIKeyTYVUEHZYUHERPU-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.71
Rot. Bonds8

About 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid

1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331356) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331356
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESCCC(CC)COc1ccc(C(F)(F)F)cc1-c1cccc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H26F3NO3/c1-3-15(4-2)14-30-21-9-8-18(23(24,25)26)11-20(21)16-6-5-7-19(10-16)27-12-17(13-27)22(28)29/h5-11,15,17H,3-4,12-14H2,1-2H3,(H,28,29)
InChIKeyTYVUEHZYUHERPU-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331359
1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331365
1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 126645127
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid
CID 151295877
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118325076
1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 126645238
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325024
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776421
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (CID 118331356) is 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is CCC(CC)COc1ccc(C(F)(F)F)cc1-c1cccc(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is TYVUEHZYUHERPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-3-15(4-2)14-30-21-9-8-18(23(24,25)26)11-20(21)16-6-5-7-19(10-16)27-12-17(13-27)22(28)29/h5-11,15,17H,3-4,12-14H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).