2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid

C15H12FNO4 — CID 62905244

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12FNO4/c16-11-3-1-2-10(15(18)19)14(11)17-7-9-4-5-12-13(6-9)21-8-20-12/h1-6,17H,7-8H2,(H,18,19)
InChIKeySYFBILOGDBPXJN-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.86
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid

2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid (PubChem CID 62905244) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
PubChem CID62905244
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12FNO4/c16-11-3-1-2-10(15(18)19)14(11)17-7-9-4-5-12-13(6-9)21-8-20-12/h1-6,17H,7-8H2,(H,18,19)
InChIKeySYFBILOGDBPXJN-UHFFFAOYSA-N
XLogP2.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113041856
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid (CID 62905244) is 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid?
The InChIKey is SYFBILOGDBPXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-3-1-2-10(15(18)19)14(11)17-7-9-4-5-12-13(6-9)21-8-20-12/h1-6,17H,7-8H2,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid?
2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid has a molecular weight of 289.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 62905244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).