methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate

C13H17FN2O4 — CID 103594328

IUPACmethyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-4-15(6-5-13(17)20-3)11-7-9(2)10(14)8-12(11)16(18)19/h7-8H,4-6H2,1-3H3
InChIKeyYEFMJFUXVYQCRE-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.43
Rot. Bonds6

About methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate

methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate (PubChem CID 103594328) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
PubChem CID103594328
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namemethyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-4-15(6-5-13(17)20-3)11-7-9(2)10(14)8-12(11)16(18)19/h7-8H,4-6H2,1-3H3
InChIKeyYEFMJFUXVYQCRE-UHFFFAOYSA-N
XLogP2.43
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653
ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
CID 103594331
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate (CID 103594328) is methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate is CCN(CCC(=O)OC)c1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate?
The InChIKey is YEFMJFUXVYQCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-4-15(6-5-13(17)20-3)11-7-9(2)10(14)8-12(11)16(18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate?
methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate has a molecular weight of 284.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate is sourced from PubChem (CID 103594328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).