5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid

C15H7ClF6O3 — CID 88743011

IUPAC5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
SMILESCc1c(F)c(F)c(Oc2ccc(C(F)(F)F)c(C(=O)O)c2)c(Cl)c1F
InChIInChI=1S/C15H7ClF6O3/c1-5-10(17)9(16)13(12(19)11(5)18)25-6-2-3-8(15(20,21)22)7(4-6)14(23)24/h2-4H,1H3,(H,23,24)
InChIKeyHFVGPVPXUSTGEQ-UHFFFAOYSA-N
MW384.66 g/mol
LogP5.58
Rot. Bonds3

About 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid

5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid (PubChem CID 88743011) has the molecular formula C15H7ClF6O3 and a molecular weight of 384.66 g/mol. Its IUPAC name is 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
PubChem CID88743011
Molecular FormulaC15H7ClF6O3
Molecular Weight384.66 g/mol
Exact Mass384.00
IUPAC Name5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
SMILESCc1c(F)c(F)c(Oc2ccc(C(F)(F)F)c(C(=O)O)c2)c(Cl)c1F
InChIInChI=1S/C15H7ClF6O3/c1-5-10(17)9(16)13(12(19)11(5)18)25-6-2-3-8(15(20,21)22)7(4-6)14(23)24/h2-4H,1H3,(H,23,24)
InChIKeyHFVGPVPXUSTGEQ-UHFFFAOYSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid (CID 88743011) is 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid is Cc1c(F)c(F)c(Oc2ccc(C(F)(F)F)c(C(=O)O)c2)c(Cl)c1F.
What is the InChIKey of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid?
The InChIKey is HFVGPVPXUSTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6O3/c1-5-10(17)9(16)13(12(19)11(5)18)25-6-2-3-8(15(20,21)22)7(4-6)14(23)24/h2-4H,1H3,(H,23,24).
What are the key properties of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid?
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid has a molecular weight of 384.66 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 88743011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).