1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid

C19H15F3N2O4 — CID 66940860

IUPAC1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc4nonc4c3)c(OCC(F)(F)F)c2)CCC1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)10-27-16-9-12(18(17(25)26)6-1-7-18)3-4-13(16)11-2-5-14-15(8-11)24-28-23-14/h2-5,8-9H,1,6-7,10H2,(H,25,26)
InChIKeyDOMIGHSIVOISBZ-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.34
Rot. Bonds5

About 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid

1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 66940860) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid
PubChem CID66940860
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc4nonc4c3)c(OCC(F)(F)F)c2)CCC1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)10-27-16-9-12(18(17(25)26)6-1-7-18)3-4-13(16)11-2-5-14-15(8-11)24-28-23-14/h2-5,8-9H,1,6-7,10H2,(H,25,26)
InChIKeyDOMIGHSIVOISBZ-UHFFFAOYSA-N
XLogP4.34
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid (CID 66940860) is 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc4nonc4c3)c(OCC(F)(F)F)c2)CCC1.
What is the InChIKey of 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is DOMIGHSIVOISBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c20-19(21,22)10-27-16-9-12(18(17(25)26)6-1-7-18)3-4-13(16)11-2-5-14-15(8-11)24-28-23-14/h2-5,8-9H,1,6-7,10H2,(H,25,26).
What are the key properties of 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 392.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66940860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).