ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide

C11H14FNO4 — CID 144617753

IUPACethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide
SMILESCC.CNC(=O)C(=O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C9H8FNO4.C2H6/c1-11-9(15)7(13)4-2-5(10)8(14)6(12)3-4;1-2/h2-3,12,14H,1H3,(H,11,15);1-2H3
InChIKeyHCDMHDNIHBWZPE-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.19
Rot. Bonds2

About ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide

ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide (PubChem CID 144617753) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Nameethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide
PubChem CID144617753
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Nameethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide
SMILESCC.CNC(=O)C(=O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C9H8FNO4.C2H6/c1-11-9(15)7(13)4-2-5(10)8(14)6(12)3-4;1-2/h2-3,12,14H,1H3,(H,11,15);1-2H3
InChIKeyHCDMHDNIHBWZPE-UHFFFAOYSA-N
XLogP1.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
2-(4-fluoro-3-methylphenyl)-N-methyl-2-oxoacetamide
CID 82112119
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247
1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one
CID 136594389
2-(2,5-difluorophenyl)-N-methyl-2-oxoacetamide
CID 82112280
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
CID 117356880
1-phenyl-2-(3,4,5-trifluorophenyl)ethane-1,2-dione
CID 58625844
2-(3-fluoro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117304900
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
CID 89169196
CID 89169196
2-[3-fluoro-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]phenyl]-N-methyl-2-oxoacetamide
CID 123433302

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide?
The IUPAC name of ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide (CID 144617753) is ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide?
The canonical SMILES for ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide is CC.CNC(=O)C(=O)c1cc(O)c(O)c(F)c1.
What is the InChIKey of ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide?
The InChIKey is HCDMHDNIHBWZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4.C2H6/c1-11-9(15)7(13)4-2-5(10)8(14)6(12)3-4;1-2/h2-3,12,14H,1H3,(H,11,15);1-2H3.
What are the key properties of ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide?
ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide has a molecular weight of 243.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 144617753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).