4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide

C15H13FN2O3 — CID 107794291

IUPAC4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
SMILESNc1ccc(C(=O)NCc2cccc3c2OCO3)c(F)c1
InChIInChI=1S/C15H13FN2O3/c16-12-6-10(17)4-5-11(12)15(19)18-7-9-2-1-3-13-14(9)21-8-20-13/h1-6H,7-8,17H2,(H,18,19)
InChIKeyKLBSHUWKTKOXNW-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.07
Rot. Bonds3

About 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide

4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide (PubChem CID 107794291) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
PubChem CID107794291
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
SMILESNc1ccc(C(=O)NCc2cccc3c2OCO3)c(F)c1
InChIInChI=1S/C15H13FN2O3/c16-12-6-10(17)4-5-11(12)15(19)18-7-9-2-1-3-13-14(9)21-8-20-13/h1-6H,7-8,17H2,(H,18,19)
InChIKeyKLBSHUWKTKOXNW-UHFFFAOYSA-N
XLogP2.07
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
CID 61149573
3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80711178
4-amino-N-[(2-ethylphenyl)methyl]-2-fluorobenzamide
CID 64680864
N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 55899212
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
4-amino-2-fluoro-N-[(2-nitrophenyl)methyl]benzamide
CID 107794442
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115245
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
CID 79466746

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide?
The IUPAC name of 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide (CID 107794291) is 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide.
What is the SMILES notation for 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide?
The canonical SMILES for 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide is Nc1ccc(C(=O)NCc2cccc3c2OCO3)c(F)c1.
What is the InChIKey of 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide?
The InChIKey is KLBSHUWKTKOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-12-6-10(17)4-5-11(12)15(19)18-7-9-2-1-3-13-14(9)21-8-20-13/h1-6H,7-8,17H2,(H,18,19).
What are the key properties of 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide?
4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide has a molecular weight of 288.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide is sourced from PubChem (CID 107794291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).