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

C13H13BrF3NO3 — CID 107285612

IUPAC5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(Br)ccc2C(F)(F)F)O1
InChIInChI=1S/C13H13BrF3NO3/c14-7-1-3-9(13(15,16)17)10(5-7)18-6-8-2-4-11(21-8)12(19)20/h1,3,5,8,11,18H,2,4,6H2,(H,19,20)
InChIKeyWKDJLGDGWOIKRS-UHFFFAOYSA-N
MW368.15 g/mol
LogP3.51
Rot. Bonds4

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

5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid (PubChem CID 107285612) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
PubChem CID107285612
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(Br)ccc2C(F)(F)F)O1
InChIInChI=1S/C13H13BrF3NO3/c14-7-1-3-9(13(15,16)17)10(5-7)18-6-8-2-4-11(21-8)12(19)20/h1,3,5,8,11,18H,2,4,6H2,(H,19,20)
InChIKeyWKDJLGDGWOIKRS-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
CID 114901123
5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
CID 114001953
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
CID 107414090
5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 107628968
2-[5-bromo-2-(trifluoromethyl)anilino]-1-cyclopropylethanol
CID 107286259
5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115368693
5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 103242770
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 106026915
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid (CID 107285612) is 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CNc2cc(Br)ccc2C(F)(F)F)O1.
What is the InChIKey of 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid?
The InChIKey is WKDJLGDGWOIKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-7-1-3-9(13(15,16)17)10(5-7)18-6-8-2-4-11(21-8)12(19)20/h1,3,5,8,11,18H,2,4,6H2,(H,19,20).
What are the key properties of 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid?
5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid has a molecular weight of 368.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107285612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).