methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate

C14H19FN2O4 — CID 103594320

IUPACmethyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
SMILESCOC(=O)CCCCCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-10-8-12(13(17(19)20)9-11(10)15)16-7-5-3-4-6-14(18)21-2/h8-9,16H,3-7H2,1-2H3
InChIKeyKYZVZJZZYJBROQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.19
Rot. Bonds8

About methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate

methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate (PubChem CID 103594320) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
PubChem CID103594320
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Namemethyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
SMILESCOC(=O)CCCCCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-10-8-12(13(17(19)20)9-11(10)15)16-7-5-3-4-6-14(18)21-2/h8-9,16H,3-7H2,1-2H3
InChIKeyKYZVZJZZYJBROQ-UHFFFAOYSA-N
XLogP3.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate
CID 70920497
methyl 4-(2,5-difluoro-4-methylanilino)butanoate
CID 103585526
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
CID 106248139
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate?
The IUPAC name of methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate (CID 103594320) is methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate.
What is the SMILES notation for methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate?
The canonical SMILES for methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate is COC(=O)CCCCCNc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate?
The InChIKey is KYZVZJZZYJBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-10-8-12(13(17(19)20)9-11(10)15)16-7-5-3-4-6-14(18)21-2/h8-9,16H,3-7H2,1-2H3.
What are the key properties of methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate?
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate has a molecular weight of 298.31 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate is sourced from PubChem (CID 103594320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).