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

C12H15FN2O4 — CID 62004462

IUPACethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
SMILESCCOC(=O)CCN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-3-19-12(16)4-5-14(2)10-6-9(13)7-11(8-10)15(17)18/h6-8H,3-5H2,1-2H3
InChIKeyCVMMPCNMOMTMEF-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.12
Rot. Bonds6

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

ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate (PubChem CID 62004462) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
PubChem CID62004462
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Nameethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
SMILESCCOC(=O)CCN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-3-19-12(16)4-5-14(2)10-6-9(13)7-11(8-10)15(17)18/h6-8H,3-5H2,1-2H3
InChIKeyCVMMPCNMOMTMEF-UHFFFAOYSA-N
XLogP2.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.12
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

ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
CID 112649684
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate (CID 62004462) is ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate is CCOC(=O)CCN(C)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
The InChIKey is CVMMPCNMOMTMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-19-12(16)4-5-14(2)10-6-9(13)7-11(8-10)15(17)18/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate?
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate has a molecular weight of 270.26 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate is sourced from PubChem (CID 62004462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).