1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one

C16H14FNO3 — CID 5298907

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
SMILESO=C(CCNc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-5,8-9,18H,6-7,10H2
InChIKeyFOAWUBNPRGKJKL-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one

1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one (PubChem CID 5298907) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
PubChem CID5298907
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
SMILESO=C(CCNc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-5,8-9,18H,6-7,10H2
InChIKeyFOAWUBNPRGKJKL-UHFFFAOYSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773
1-(4-tert-butylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 17138754
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
CID 5111491
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
CID 60901511
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 18118830
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
CID 3682586
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one (CID 5298907) is 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one is O=C(CCNc1cccc(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one?
The InChIKey is FOAWUBNPRGKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-5,8-9,18H,6-7,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one?
1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one has a molecular weight of 287.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one is sourced from PubChem (CID 5298907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).