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

C12H3Cl5F2O — CID 118800996

IUPAC4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol
SMILESOc1cc(F)c(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5F2O/c13-8-7(9(14)11(16)12(17)10(8)15)3-1-4(18)5(19)2-6(3)20/h1-2,20H
InChIKeyGIKAYIZCQMNDBZ-UHFFFAOYSA-N
MW378.42 g/mol
LogP6.60
Rot. Bonds1

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

4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol (PubChem CID 118800996) has the molecular formula C12H3Cl5F2O and a molecular weight of 378.42 g/mol. Its IUPAC name is 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol.

Molecular Properties

Compound Name4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol
PubChem CID118800996
Molecular FormulaC12H3Cl5F2O
Molecular Weight378.42 g/mol
Exact Mass375.86
IUPAC Name4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol
SMILESOc1cc(F)c(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5F2O/c13-8-7(9(14)11(16)12(17)10(8)15)3-1-4(18)5(19)2-6(3)20/h1-2,20H
InChIKeyGIKAYIZCQMNDBZ-UHFFFAOYSA-N
XLogP6.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 56.60
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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Related Compounds

2-(2,6-dichlorophenyl)-4,5-difluorophenol
CID 119020027
4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol
CID 134631237
2-chloro-5-fluorobenzene-1,4-diol
CID 45119169
4,5-difluoro-2-(2-fluorophenyl)phenol
CID 46312140
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol
CID 102584207
3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline
CID 118807418
2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride
CID 134629641
1,2,3,4,5-pentachloro-6-(4-fluoro-2-iodophenyl)benzene
CID 134628174
3-bromo-4-chloro-5-fluorobenzene-1,2-diol
CID 84702773
2-bromo-4-chloro-5-fluorophenol
CID 18997596
2,5-dichloro-4-fluorophenol
CID 3535760

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol?
The IUPAC name of 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol (CID 118800996) is 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol.
What is the SMILES notation for 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol?
The canonical SMILES for 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol is Oc1cc(F)c(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol?
The InChIKey is GIKAYIZCQMNDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5F2O/c13-8-7(9(14)11(16)12(17)10(8)15)3-1-4(18)5(19)2-6(3)20/h1-2,20H.
What are the key properties of 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol?
4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol has a molecular weight of 378.42 g/mol, XLogP of 6.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(2,3,4,5,6-pentachlorophenyl)phenol is sourced from PubChem (CID 118800996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).