N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide

C14H11FN2O3 — CID 16771364

IUPACN-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1ccc(F)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11FN2O3/c15-10-3-2-9(16)6-11(10)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18)
InChIKeyMUJLOJFIKFQXDF-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.39
Rot. Bonds2

About N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide

N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 16771364) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID16771364
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC NameN-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1ccc(F)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11FN2O3/c15-10-3-2-9(16)6-11(10)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18)
InChIKeyMUJLOJFIKFQXDF-UHFFFAOYSA-N
XLogP2.39
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.39
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-(5-amino-2-fluorophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 18071479
N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 103274651
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N-(5-amino-2-fluorophenyl)-3,5-dimethylbenzamide
CID 16771732
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594
N-(5-amino-2-fluorophenyl)-4-propan-2-ylbenzamide
CID 18072371
N-(5-amino-2-fluorophenyl)-5-methylfuran-3-carboxamide
CID 114818556
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide (CID 16771364) is N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide is Nc1ccc(F)c(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is MUJLOJFIKFQXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3/c15-10-3-2-9(16)6-11(10)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18).
What are the key properties of N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 274.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16771364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).