1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene

C13Cl8F4 — CID 634281

IUPAC1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene
SMILESFc1c(Cl)c(F)c(Cl)c(C(Cl)(Cl)c2c(Cl)c(F)c(Cl)c(F)c2Cl)c1Cl
InChIInChI=1S/C13Cl8F4/c14-3-1(4(15)10(23)7(18)9(3)22)13(20,21)2-5(16)11(24)8(19)12(25)6(2)17
InChIKeyFJOMGFFKJYPSSQ-UHFFFAOYSA-N
MW515.76 g/mol
LogP8.84
Rot. Bonds2

About 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene

1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene (PubChem CID 634281) has the molecular formula C13Cl8F4 and a molecular weight of 515.76 g/mol. Its IUPAC name is 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene
PubChem CID634281
Molecular FormulaC13Cl8F4
Molecular Weight515.76 g/mol
Exact Mass511.74
IUPAC Name1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene
SMILESFc1c(Cl)c(F)c(Cl)c(C(Cl)(Cl)c2c(Cl)c(F)c(Cl)c(F)c2Cl)c1Cl
InChIInChI=1S/C13Cl8F4/c14-3-1(4(15)10(23)7(18)9(3)22)13(20,21)2-5(16)11(24)8(19)12(25)6(2)17
InChIKeyFJOMGFFKJYPSSQ-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 58.84
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 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene?
The IUPAC name of 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene (CID 634281) is 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene.
What is the SMILES notation for 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene?
The canonical SMILES for 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene is Fc1c(Cl)c(F)c(Cl)c(C(Cl)(Cl)c2c(Cl)c(F)c(Cl)c(F)c2Cl)c1Cl.
What is the InChIKey of 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene?
The InChIKey is FJOMGFFKJYPSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13Cl8F4/c14-3-1(4(15)10(23)7(18)9(3)22)13(20,21)2-5(16)11(24)8(19)12(25)6(2)17.
What are the key properties of 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene?
1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene has a molecular weight of 515.76 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-[dichloro-(2,4,6-trichloro-3,5-difluorophenyl)methyl]-4,6-difluorobenzene is sourced from PubChem (CID 634281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).