methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate

C14H9F2NO5 — CID 122622859

IUPACmethyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(F)c(Oc2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H9F2NO5/c1-21-14(18)8-5-6-9(15)12(7-8)22-11-4-2-3-10(16)13(11)17(19)20/h2-7H,1H3
InChIKeyNUBPEABQHAEKIA-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.45
Rot. Bonds4

About methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate

methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate (PubChem CID 122622859) has the molecular formula C14H9F2NO5 and a molecular weight of 309.22 g/mol. Its IUPAC name is methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
PubChem CID122622859
Molecular FormulaC14H9F2NO5
Molecular Weight309.22 g/mol
Exact Mass309.04
IUPAC Namemethyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(F)c(Oc2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H9F2NO5/c1-21-14(18)8-5-6-9(15)12(7-8)22-11-4-2-3-10(16)13(11)17(19)20/h2-7H,1H3
InChIKeyNUBPEABQHAEKIA-UHFFFAOYSA-N
XLogP3.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.45
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 4-fluoro-3-nitrobenzoate
CID 5219721
1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene
CID 114673044
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
CID 59849929
1-(3-fluoro-2-nitrophenoxy)-2,3,5-trimethylbenzene
CID 62663989
methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
CID 58566490
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate?
The IUPAC name of methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate (CID 122622859) is methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate is COC(=O)c1ccc(F)c(Oc2cccc(F)c2[N+](=O)[O-])c1.
What is the InChIKey of methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate?
The InChIKey is NUBPEABQHAEKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO5/c1-21-14(18)8-5-6-9(15)12(7-8)22-11-4-2-3-10(16)13(11)17(19)20/h2-7H,1H3.
What are the key properties of methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate?
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate has a molecular weight of 309.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 122622859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).