1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene

C13Cl4F8 — CID 634395

IUPAC1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene
SMILESFc1c(F)c(C(Cl)(Cl)c2c(F)c(F)c(Cl)c(F)c2F)c(F)c(F)c1Cl
InChIInChI=1S/C13Cl4F8/c14-3-9(22)5(18)1(6(19)10(3)23)13(16,17)2-7(20)11(24)4(15)12(25)8(2)21
InChIKeyBEHQVGGINBEKFQ-UHFFFAOYSA-N
MW449.94 g/mol
LogP6.78
Rot. Bonds2

About 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene

1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene (PubChem CID 634395) has the molecular formula C13Cl4F8 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene
PubChem CID634395
Molecular FormulaC13Cl4F8
Molecular Weight449.94 g/mol
Exact Mass447.86
IUPAC Name1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene
SMILESFc1c(F)c(C(Cl)(Cl)c2c(F)c(F)c(Cl)c(F)c2F)c(F)c(F)c1Cl
InChIInChI=1S/C13Cl4F8/c14-3-9(22)5(18)1(6(19)10(3)23)13(16,17)2-7(20)11(24)4(15)12(25)8(2)21
InChIKeyBEHQVGGINBEKFQ-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene (CID 634395) is 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene is Fc1c(F)c(C(Cl)(Cl)c2c(F)c(F)c(Cl)c(F)c2F)c(F)c(F)c1Cl.
What is the InChIKey of 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene?
The InChIKey is BEHQVGGINBEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13Cl4F8/c14-3-9(22)5(18)1(6(19)10(3)23)13(16,17)2-7(20)11(24)4(15)12(25)8(2)21.
What are the key properties of 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene?
1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene has a molecular weight of 449.94 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[dichloro-(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 634395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).