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

C12H12F3NO3 — CID 174551516

IUPAC3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCOCC2C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)10-7-19-5-4-16(10)9-3-1-2-8(6-9)11(17)18/h1-3,6,10H,4-5,7H2,(H,17,18)
InChIKeyQGEXCULNVKCKNK-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.15
Rot. Bonds2

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

3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid (PubChem CID 174551516) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
PubChem CID174551516
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCOCC2C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)10-7-19-5-4-16(10)9-3-1-2-8(6-9)11(17)18/h1-3,6,10H,4-5,7H2,(H,17,18)
InChIKeyQGEXCULNVKCKNK-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid (CID 174551516) is 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid is O=C(O)c1cccc(N2CCOCC2C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
The InChIKey is QGEXCULNVKCKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)10-7-19-5-4-16(10)9-3-1-2-8(6-9)11(17)18/h1-3,6,10H,4-5,7H2,(H,17,18).
What are the key properties of 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 174551516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).