3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid

C15H12F2N2O4 — CID 130277859

IUPAC3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C15H12F2N2O4/c16-15(17)22-12-3-1-2-9(13(12)23-15)7-19-11-5-4-8(14(20)21)6-10(11)18/h1-6,19H,7,18H2,(H,20,21)
InChIKeyKTPCEBLUVIFURS-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.90
Rot. Bonds4

About 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid

3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid (PubChem CID 130277859) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
PubChem CID130277859
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C15H12F2N2O4/c16-15(17)22-12-3-1-2-9(13(12)23-15)7-19-11-5-4-8(14(20)21)6-10(11)18/h1-6,19H,7,18H2,(H,20,21)
InChIKeyKTPCEBLUVIFURS-UHFFFAOYSA-N
XLogP2.90
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate
CID 166689544
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide
CID 146261828
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
CID 130293602
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
CID 62905782
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 115127619
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid (CID 130277859) is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid is Nc1cc(C(=O)O)ccc1NCc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid?
The InChIKey is KTPCEBLUVIFURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c16-15(17)22-12-3-1-2-9(13(12)23-15)7-19-11-5-4-8(14(20)21)6-10(11)18/h1-6,19H,7,18H2,(H,20,21).
What are the key properties of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid?
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid has a molecular weight of 322.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 130277859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).