2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate

C16H15FN2O5 — CID 7650660

IUPAC2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCCOc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O5/c1-18-13-7-6-11(10-14(13)19(21)22)16(20)24-9-8-23-15-5-3-2-4-12(15)17/h2-7,10,18H,8-9H2,1H3
InChIKeyWLUKRUAITGKPIS-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.01
Rot. Bonds7

About 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate

2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650660) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
PubChem CID7650660
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCCOc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O5/c1-18-13-7-6-11(10-14(13)19(21)22)16(20)24-9-8-23-15-5-3-2-4-12(15)17/h2-7,10,18H,8-9H2,1H3
InChIKeyWLUKRUAITGKPIS-UHFFFAOYSA-N
XLogP3.01
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
2-(2-fluorophenoxy)ethyl 4-methylbenzoate
CID 2363713
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
2-(2-fluorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974266
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate (CID 7650660) is 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCCOc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is WLUKRUAITGKPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-18-13-7-6-11(10-14(13)19(21)22)16(20)24-9-8-23-15-5-3-2-4-12(15)17/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate?
2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 334.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).