2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid

C13H7F2NO5 — CID 79515988

IUPAC2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1c(F)cccc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H7F2NO5/c14-8-2-1-3-11(12(8)13(17)18)21-7-4-5-10(16(19)20)9(15)6-7/h1-6H,(H,17,18)
InChIKeyWXMBTCVCAPONTI-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.36
Rot. Bonds4

About 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid

2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid (PubChem CID 79515988) has the molecular formula C13H7F2NO5 and a molecular weight of 295.20 g/mol. Its IUPAC name is 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
PubChem CID79515988
Molecular FormulaC13H7F2NO5
Molecular Weight295.20 g/mol
Exact Mass295.03
IUPAC Name2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1c(F)cccc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H7F2NO5/c14-8-2-1-3-11(12(8)13(17)18)21-7-4-5-10(16(19)20)9(15)6-7/h1-6H,(H,17,18)
InChIKeyWXMBTCVCAPONTI-UHFFFAOYSA-N
XLogP3.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
2-fluoro-6-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 107016353
2-fluoro-6-nitrobenzoic acid
CID 603758
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid?
The IUPAC name of 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid (CID 79515988) is 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid is O=C(O)c1c(F)cccc1Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid?
The InChIKey is WXMBTCVCAPONTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO5/c14-8-2-1-3-11(12(8)13(17)18)21-7-4-5-10(16(19)20)9(15)6-7/h1-6H,(H,17,18).
What are the key properties of 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid?
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid has a molecular weight of 295.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 79515988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).