3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid

C12H11BrF3NO3 — CID 107285551

IUPAC3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CCOC1
InChIInChI=1S/C12H11BrF3NO3/c13-7-1-2-8(12(14,15)16)9(5-7)17-11(10(18)19)3-4-20-6-11/h1-2,5,17H,3-4,6H2,(H,18,19)
InChIKeyOOPBHXSVDUSHNN-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.12
Rot. Bonds3

About 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid

3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid (PubChem CID 107285551) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
PubChem CID107285551
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CCOC1
InChIInChI=1S/C12H11BrF3NO3/c13-7-1-2-8(12(14,15)16)9(5-7)17-11(10(18)19)3-4-20-6-11/h1-2,5,17H,3-4,6H2,(H,18,19)
InChIKeyOOPBHXSVDUSHNN-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid (CID 107285551) is 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid is O=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CCOC1.
What is the InChIKey of 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid?
The InChIKey is OOPBHXSVDUSHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c13-7-1-2-8(12(14,15)16)9(5-7)17-11(10(18)19)3-4-20-6-11/h1-2,5,17H,3-4,6H2,(H,18,19).
What are the key properties of 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid?
3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid has a molecular weight of 354.12 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107285551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).