1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene

C13H2Cl5F5O — CID 57354953

IUPAC1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene
SMILESFc1ccc(C(F)(F)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F
InChIInChI=1S/C13H2Cl5F5O/c14-5-6(15)8(17)12(9(18)7(5)16)24-13(22,23)3-1-2-4(19)11(21)10(3)20/h1-2H
InChIKeyBIYIMOHTYMWJGZ-UHFFFAOYSA-N
MW446.41 g/mol
LogP7.50
Rot. Bonds3

About 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene

1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene (PubChem CID 57354953) has the molecular formula C13H2Cl5F5O and a molecular weight of 446.41 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene
PubChem CID57354953
Molecular FormulaC13H2Cl5F5O
Molecular Weight446.41 g/mol
Exact Mass443.85
IUPAC Name1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene
SMILESFc1ccc(C(F)(F)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F
InChIInChI=1S/C13H2Cl5F5O/c14-5-6(15)8(17)12(9(18)7(5)16)24-13(22,23)3-1-2-4(19)11(21)10(3)20/h1-2H
InChIKeyBIYIMOHTYMWJGZ-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 57.50
H-Bond Donors ≤ 50
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 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene (CID 57354953) is 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene is Fc1ccc(C(F)(F)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene?
The InChIKey is BIYIMOHTYMWJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl5F5O/c14-5-6(15)8(17)12(9(18)7(5)16)24-13(22,23)3-1-2-4(19)11(21)10(3)20/h1-2H.
What are the key properties of 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene?
1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene has a molecular weight of 446.41 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzene is sourced from PubChem (CID 57354953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).