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

C12H14ClFN2O4 — CID 66077647

IUPACmethyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O4/c1-3-15(5-4-12(17)20-2)10-7-9(14)8(13)6-11(10)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyITMQLMDNGAXHPK-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.78
Rot. Bonds6

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

methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate (PubChem CID 66077647) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.71 g/mol. Its IUPAC name is methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
PubChem CID66077647
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.71 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O4/c1-3-15(5-4-12(17)20-2)10-7-9(14)8(13)6-11(10)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyITMQLMDNGAXHPK-UHFFFAOYSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.78
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-methyl-2-nitroanilino)propanoate
CID 103594328
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate (CID 66077647) is methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate is CCN(CCC(=O)OC)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate?
The InChIKey is ITMQLMDNGAXHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-3-15(5-4-12(17)20-2)10-7-9(14)8(13)6-11(10)16(18)19/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate?
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate has a molecular weight of 304.71 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-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate is sourced from PubChem (CID 66077647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).