2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid

C13H7ClFNO5 — CID 107016662

IUPAC2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO5/c14-7-1-4-10(16(19)20)12(5-7)21-11-6-8(15)2-3-9(11)13(17)18/h1-6H,(H,17,18)
InChIKeyBFMLLJUQEOLLEH-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

About 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid

2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid (PubChem CID 107016662) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
PubChem CID107016662
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO5/c14-7-1-4-10(16(19)20)12(5-7)21-11-6-8(15)2-3-9(11)13(17)18/h1-6H,(H,17,18)
InChIKeyBFMLLJUQEOLLEH-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

4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107016511
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
4-chloro-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 61396053
4-chloro-2-(2,3-difluorophenoxy)benzoic acid
CID 63082872
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid?
The IUPAC name of 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid (CID 107016662) is 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid?
The canonical SMILES for 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid?
The InChIKey is BFMLLJUQEOLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-7-1-4-10(16(19)20)12(5-7)21-11-6-8(15)2-3-9(11)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid?
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic 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-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid is sourced from PubChem (CID 107016662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).