4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid

C13H14F3NO3 — CID 82737217

IUPAC4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1OCCC1Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3/c1-7-11(4-5-20-7)17-8-2-3-9(12(18)19)10(6-8)13(14,15)16/h2-3,6-7,11,17H,4-5H2,1H3,(H,18,19)
InChIKeyCTGWAVKRSXCJAG-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.99
Rot. Bonds3

About 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid

4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 82737217) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID82737217
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1OCCC1Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3/c1-7-11(4-5-20-7)17-8-2-3-9(12(18)19)10(6-8)13(14,15)16/h2-3,6-7,11,17H,4-5H2,1H3,(H,18,19)
InChIKeyCTGWAVKRSXCJAG-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid (CID 82737217) is 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid is CC1OCCC1Nc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is CTGWAVKRSXCJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7-11(4-5-20-7)17-8-2-3-9(12(18)19)10(6-8)13(14,15)16/h2-3,6-7,11,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 82737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).