3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane

C21H31F3N2O2 — CID 164602895

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
SMILESCC.CC.CC.CONC(=O)c1ccc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C15H13F3N2O2.3C2H6/c1-8-3-6-12(11(17)7-8)19-14-9(15(21)20-22-2)4-5-10(16)13(14)18;3*1-2/h3-7,19H,1-2H3,(H,20,21);3*1-2H3
InChIKeyDSMWVUMRYFYCGV-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.53
Rot. Bonds4

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane (PubChem CID 164602895) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
PubChem CID164602895
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
SMILESCC.CC.CC.CONC(=O)c1ccc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C15H13F3N2O2.3C2H6/c1-8-3-6-12(11(17)7-8)19-14-9(15(21)20-22-2)4-5-10(16)13(14)18;3*1-2/h3-7,19H,1-2H3,(H,20,21);3*1-2H3
InChIKeyDSMWVUMRYFYCGV-UHFFFAOYSA-N
XLogP6.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 164903450
1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane
CID 142912634
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
CID 170207894
3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane (CID 164602895) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane is CC.CC.CC.CONC(=O)c1ccc(F)c(F)c1Nc1ccc(C)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane?
The InChIKey is DSMWVUMRYFYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2.3C2H6/c1-8-3-6-12(11(17)7-8)19-14-9(15(21)20-22-2)4-5-10(16)13(14)18;3*1-2/h3-7,19H,1-2H3,(H,20,21);3*1-2H3.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane has a molecular weight of 400.49 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane is sourced from PubChem (CID 164602895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).