ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate

C13H17FN2O4 — CID 62378358

IUPACethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-3-7-15(9-13(17)20-4-2)12-8-10(14)5-6-11(12)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyCRCFDFCOUYHAME-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate

ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate (PubChem CID 62378358) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
PubChem CID62378358
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-3-7-15(9-13(17)20-4-2)12-8-10(14)5-6-11(12)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyCRCFDFCOUYHAME-UHFFFAOYSA-N
XLogP2.51
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.51
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 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
N-ethyl-5-fluoro-2-nitro-N-propylaniline
CID 142511621
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
CID 83271526
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate?
The IUPAC name of ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate (CID 62378358) is ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate?
The canonical SMILES for ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate is CCCN(CC(=O)OCC)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate?
The InChIKey is CRCFDFCOUYHAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-3-7-15(9-13(17)20-4-2)12-8-10(14)5-6-11(12)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate?
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate has a molecular weight of 284.29 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62378358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).