methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate

C13H16F2N2O4 — CID 63735155

IUPACmethyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H16F2N2O4/c1-8(13(18)21-3)7-16(2)11-5-4-9(17(19)20)6-10(11)12(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeySJXFSNDUKRUNGN-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate

methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate (PubChem CID 63735155) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
PubChem CID63735155
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Namemethyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H16F2N2O4/c1-8(13(18)21-3)7-16(2)11-5-4-9(17(19)20)6-10(11)12(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeySJXFSNDUKRUNGN-UHFFFAOYSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
CID 107933615
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
methyl 2-methyl-3-[methyl-(6-nitro-3-pyridinyl)amino]propanoate
CID 62006355
2-[2-(difluoromethyl)-N-ethyl-4-nitroanilino]ethanol
CID 55230998
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate (CID 63735155) is methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate?
The InChIKey is SJXFSNDUKRUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-8(13(18)21-3)7-16(2)11-5-4-9(17(19)20)6-10(11)12(14)15/h4-6,8,12H,7H2,1-3H3.
What are the key properties of methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate?
methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate has a molecular weight of 302.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate is sourced from PubChem (CID 63735155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).