N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C16H13FN2O4 — CID 771880

IUPACN-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1F
InChIInChI=1S/C16H13FN2O4/c17-11-3-1-2-4-12(11)19-15(20)8-18-16(21)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeySRXYQIGIJYTBLN-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.92
Rot. Bonds4

About N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 771880) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID771880
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC NameN-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1F
InChIInChI=1S/C16H13FN2O4/c17-11-3-1-2-4-12(11)19-15(20)8-18-16(21)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeySRXYQIGIJYTBLN-UHFFFAOYSA-N
XLogP1.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 113001675
N-[2-(1H-indazol-7-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 36575892
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17460856
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42727551
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 25480843
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-oxo-2-(quinolin-3-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 33263240

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 771880) is N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1F.
What is the InChIKey of N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SRXYQIGIJYTBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-11-3-1-2-4-12(11)19-15(20)8-18-16(21)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 316.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 771880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).