3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid

C12H12F3NO3 — CID 121472254

IUPAC3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(N2CCOCC2)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)9-2-1-8(11(17)18)7-10(9)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,17,18)
InChIKeyUKEXSXZLCOHDQL-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.24
Rot. Bonds2

About 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid

3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid (PubChem CID 121472254) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid
PubChem CID121472254
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(N2CCOCC2)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)9-2-1-8(11(17)18)7-10(9)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,17,18)
InChIKeyUKEXSXZLCOHDQL-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid (CID 121472254) is 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid?
The InChIKey is UKEXSXZLCOHDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)9-2-1-8(11(17)18)7-10(9)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,17,18).
What are the key properties of 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid?
3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 121472254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).