3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid

C12H14FNO3 — CID 82739555

IUPAC3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1F)C1CCOC1
InChIInChI=1S/C12H14FNO3/c1-14(9-4-5-17-7-9)11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyCSLLRDRIAIFJIT-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.75
Rot. Bonds3

About 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid

3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid (PubChem CID 82739555) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
PubChem CID82739555
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1F)C1CCOC1
InChIInChI=1S/C12H14FNO3/c1-14(9-4-5-17-7-9)11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyCSLLRDRIAIFJIT-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluoro-4-propan-2-ylphenyl)-N-methyloxolan-3-amine
CID 139410309
N-[4-(chloromethyl)-2-fluorophenyl]-N-methyloxolan-3-amine
CID 82742861
5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 113394278
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
CID 156776193
4-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947766
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883
4-[ethyl(methyl)amino]-3-fluorobenzoic acid
CID 43263559
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
4-fluoro-3-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61203150
3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733920

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid (CID 82739555) is 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1F)C1CCOC1.
What is the InChIKey of 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
The InChIKey is CSLLRDRIAIFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-14(9-4-5-17-7-9)11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid is sourced from PubChem (CID 82739555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).