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

C13H7ClFNO5 — CID 61037465

IUPAC2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1c(Cl)cccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H7ClFNO5/c14-8-2-1-3-11(12(8)13(17)18)21-10-5-4-7(16(19)20)6-9(10)15/h1-6H,(H,17,18)
InChIKeyFSDBWZGETYQJQF-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

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

2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid (PubChem CID 61037465) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
PubChem CID61037465
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1c(Cl)cccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H7ClFNO5/c14-8-2-1-3-11(12(8)13(17)18)21-10-5-4-7(16(19)20)6-9(10)15/h1-6H,(H,17,18)
InChIKeyFSDBWZGETYQJQF-UHFFFAOYSA-N
XLogP3.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 53.88
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-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
CID 103010752
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
CID 47453575
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
(1R)-1-[2-fluoro-6-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370027
[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
CID 165354265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid?
The IUPAC name of 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid (CID 61037465) is 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid is O=C(O)c1c(Cl)cccc1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid?
The InChIKey is FSDBWZGETYQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-8-2-1-3-11(12(8)13(17)18)21-10-5-4-7(16(19)20)6-9(10)15/h1-6H,(H,17,18).
What are the key properties of 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid?
2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid has a molecular weight of 311.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 61037465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).