5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid

C15H7ClF3NO6 — CID 20519125

IUPAC5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(C(=O)C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H7ClF3NO6/c16-10-5-7(13(21)15(17,18)19)1-4-12(10)26-8-2-3-11(20(24)25)9(6-8)14(22)23/h1-6H,(H,22,23)
InChIKeyLALGCPPRBWJZKR-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.48
Rot. Bonds5

About 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid

5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid (PubChem CID 20519125) has the molecular formula C15H7ClF3NO6 and a molecular weight of 389.67 g/mol. Its IUPAC name is 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
PubChem CID20519125
Molecular FormulaC15H7ClF3NO6
Molecular Weight389.67 g/mol
Exact Mass388.99
IUPAC Name5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(C(=O)C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H7ClF3NO6/c16-10-5-7(13(21)15(17,18)19)1-4-12(10)26-8-2-3-11(20(24)25)9(6-8)14(22)23/h1-6H,(H,22,23)
InChIKeyLALGCPPRBWJZKR-UHFFFAOYSA-N
XLogP4.48
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
CID 173313725
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid (CID 20519125) is 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid is O=C(O)c1cc(Oc2ccc(C(=O)C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid?
The InChIKey is LALGCPPRBWJZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO6/c16-10-5-7(13(21)15(17,18)19)1-4-12(10)26-8-2-3-11(20(24)25)9(6-8)14(22)23/h1-6H,(H,22,23).
What are the key properties of 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid?
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid has a molecular weight of 389.67 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 20519125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).