3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid

C12H12F3NO3 — CID 67452975

IUPAC3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(N2CCCC2)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)19-10-6-8(11(17)18)5-9(7-10)16-3-1-2-4-16/h5-7H,1-4H2,(H,17,18)
InChIKeyXNQSHUNFFAQGIG-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.88
Rot. Bonds3

About 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid

3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid (PubChem CID 67452975) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid
PubChem CID67452975
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(N2CCCC2)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)19-10-6-8(11(17)18)5-9(7-10)16-3-1-2-4-16/h5-7H,1-4H2,(H,17,18)
InChIKeyXNQSHUNFFAQGIG-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid (CID 67452975) is 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)cc(N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid?
The InChIKey is XNQSHUNFFAQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)19-10-6-8(11(17)18)5-9(7-10)16-3-1-2-4-16/h5-7H,1-4H2,(H,17,18).
What are the key properties of 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid?
3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 67452975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).