4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline

C12H17FN2O4 — CID 103591637

IUPAC4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
SMILESCOCCOCCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-9-7-11(12(15(16)17)8-10(9)13)14-3-4-19-6-5-18-2/h7-8,14H,3-6H2,1-2H3
InChIKeyTWLSLCBHXLEYGT-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.12
Rot. Bonds8

About 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline

4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline (PubChem CID 103591637) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
PubChem CID103591637
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
SMILESCOCCOCCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-9-7-11(12(15(16)17)8-10(9)13)14-3-4-19-6-5-18-2/h7-8,14H,3-6H2,1-2H3
InChIKeyTWLSLCBHXLEYGT-UHFFFAOYSA-N
XLogP2.12
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.12
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

4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
CID 106248139
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline (CID 103591637) is 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline is COCCOCCNc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline?
The InChIKey is TWLSLCBHXLEYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-9-7-11(12(15(16)17)8-10(9)13)14-3-4-19-6-5-18-2/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline?
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline has a molecular weight of 272.28 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline is sourced from PubChem (CID 103591637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).