3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid

C15H8ClF5O3 — CID 14209252

IUPAC3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H8ClF5O3/c16-11-7-9(14(17,18)15(19,20)21)4-5-12(11)24-10-3-1-2-8(6-10)13(22)23/h1-7H,(H,22,23)
InChIKeyXHHWVHVHVYRPGT-UHFFFAOYSA-N
MW366.67 g/mol
LogP5.48
Rot. Bonds4

About 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid

3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid (PubChem CID 14209252) has the molecular formula C15H8ClF5O3 and a molecular weight of 366.67 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid
PubChem CID14209252
Molecular FormulaC15H8ClF5O3
Molecular Weight366.67 g/mol
Exact Mass366.01
IUPAC Name3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H8ClF5O3/c16-11-7-9(14(17,18)15(19,20)21)4-5-12(11)24-10-3-1-2-8(6-10)13(22)23/h1-7H,(H,22,23)
InChIKeyXHHWVHVHVYRPGT-UHFFFAOYSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid?
The IUPAC name of 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid (CID 14209252) is 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid?
The canonical SMILES for 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid is O=C(O)c1cccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid?
The InChIKey is XHHWVHVHVYRPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5O3/c16-11-7-9(14(17,18)15(19,20)21)4-5-12(11)24-10-3-1-2-8(6-10)13(22)23/h1-7H,(H,22,23).
What are the key properties of 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid?
3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid has a molecular weight of 366.67 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoic acid is sourced from PubChem (CID 14209252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).