methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate

C12H14F2N2O3 — CID 78860654

IUPACmethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCC(=O)N(C)C)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-16(2)11(17)6-15-10-4-7(12(18)19-3)8(13)5-9(10)14/h4-5,15H,6H2,1-3H3
InChIKeyJYFZDLBKZDMKQI-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.25
Rot. Bonds4

About methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate

methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate (PubChem CID 78860654) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
PubChem CID78860654
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Namemethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCC(=O)N(C)C)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-16(2)11(17)6-15-10-4-7(12(18)19-3)8(13)5-9(10)14/h4-5,15H,6H2,1-3H3
InChIKeyJYFZDLBKZDMKQI-UHFFFAOYSA-N
XLogP1.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-(2,4,5-trifluoroanilino)acetamide
CID 62815758
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024993
methyl 5-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024991
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
CID 43731395
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate (CID 78860654) is methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NCC(=O)N(C)C)c(F)cc1F.
What is the InChIKey of methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate?
The InChIKey is JYFZDLBKZDMKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-16(2)11(17)6-15-10-4-7(12(18)19-3)8(13)5-9(10)14/h4-5,15H,6H2,1-3H3.
What are the key properties of methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate?
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate has a molecular weight of 272.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 78860654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).