4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol

C12H4Cl5FO — CID 134631237

IUPAC4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol
SMILESOc1ccc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C12H4Cl5FO/c13-8-7(5-3-4(19)1-2-6(5)18)9(14)11(16)12(17)10(8)15/h1-3,19H
InChIKeyDCPOPWDOGALLPB-UHFFFAOYSA-N
MW360.43 g/mol
LogP6.47
Rot. Bonds1

About 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol

4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol (PubChem CID 134631237) has the molecular formula C12H4Cl5FO and a molecular weight of 360.43 g/mol. Its IUPAC name is 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol.

Molecular Properties

Compound Name4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol
PubChem CID134631237
Molecular FormulaC12H4Cl5FO
Molecular Weight360.43 g/mol
Exact Mass357.87
IUPAC Name4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol
SMILESOc1ccc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C12H4Cl5FO/c13-8-7(5-3-4(19)1-2-6(5)18)9(14)11(16)12(17)10(8)15/h1-3,19H
InChIKeyDCPOPWDOGALLPB-UHFFFAOYSA-N
XLogP6.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol?
The IUPAC name of 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol (CID 134631237) is 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol.
What is the SMILES notation for 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol?
The canonical SMILES for 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol is Oc1ccc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol?
The InChIKey is DCPOPWDOGALLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl5FO/c13-8-7(5-3-4(19)1-2-6(5)18)9(14)11(16)12(17)10(8)15/h1-3,19H.
What are the key properties of 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol?
4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol has a molecular weight of 360.43 g/mol, XLogP of 6.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol is sourced from PubChem (CID 134631237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).