methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate

C11H12F2N2O4 — CID 177149367

IUPACmethyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCC(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H12F2N2O4/c1-6-7(11(16)19-2)3-4-8(10(6)15(17)18)14-5-9(12)13/h3-4,9,14H,5H2,1-2H3
InChIKeySBLISOIKGGOEQG-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.37
Rot. Bonds5

About methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate

methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate (PubChem CID 177149367) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate
PubChem CID177149367
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Namemethyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCC(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H12F2N2O4/c1-6-7(11(16)19-2)3-4-8(10(6)15(17)18)14-5-9(12)13/h3-4,9,14H,5H2,1-2H3
InChIKeySBLISOIKGGOEQG-UHFFFAOYSA-N
XLogP2.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
CID 118368536
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate (CID 177149367) is methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate is COC(=O)c1ccc(NCC(F)F)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate?
The InChIKey is SBLISOIKGGOEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-6-7(11(16)19-2)3-4-8(10(6)15(17)18)14-5-9(12)13/h3-4,9,14H,5H2,1-2H3.
What are the key properties of methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate?
methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate has a molecular weight of 274.22 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 177149367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).