3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid

C12H12F3NO4 — CID 67454022

IUPAC3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(N2CCOCC2)c1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)20-10-6-8(11(17)18)5-9(7-10)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
InChIKeyUBTXGKANYAXEFY-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.12
Rot. Bonds3

About 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid

3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid (PubChem CID 67454022) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
PubChem CID67454022
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(N2CCOCC2)c1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)20-10-6-8(11(17)18)5-9(7-10)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
InChIKeyUBTXGKANYAXEFY-UHFFFAOYSA-N
XLogP2.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[(Tert-butoxy)carbonyl]amino}-5-(difluoromethoxy)benzoic acid
CID 167730713
3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid
CID 11337647
3-Isocyano-5-(trifluoromethoxy)benzoic acid
CID 21058105
3-[(3,3,3-Trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
CID 23378797
Ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate
CID 23378813
4-[[3-[[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid
CID 23506021
3-[[3-[[[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]methyl](3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid
CID 23506049
Ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate
CID 23506088
2-(2,2,2-Trifluoroethoxy)-4-(4-morpholinyl)phenylacetic acid
CID 54047873
3-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]phenoxy]methyl]benzoic acid
CID 59074929
3-(Pyrrolidin-1-yl)-5-(trifluoromethoxy)benzoic Acid
CID 67452975
3-[2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]morpholin-4-yl]-5-(trifluoromethoxy)benzoic acid
CID 68293119

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid (CID 67454022) is 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)cc(N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid?
The InChIKey is UBTXGKANYAXEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)20-10-6-8(11(17)18)5-9(7-10)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18).
What are the key properties of 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid?
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid has a molecular weight of 291.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 67454022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).