1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene

C19ClF15 — CID 100959108

IUPAC1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(Cl)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C19ClF15/c20-19(1-4(21)10(27)16(33)11(28)5(1)22,2-6(23)12(29)17(34)13(30)7(2)24)3-8(25)14(31)18(35)15(32)9(3)26
InChIKeyXMSNZCPATMTIAS-UHFFFAOYSA-N
MW548.63 g/mol
LogP7.30
Rot. Bonds3

About 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene

1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 100959108) has the molecular formula C19ClF15 and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID100959108
Molecular FormulaC19ClF15
Molecular Weight548.63 g/mol
Exact Mass547.94
IUPAC Name1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(Cl)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C19ClF15/c20-19(1-4(21)10(27)16(33)11(28)5(1)22,2-6(23)12(29)17(34)13(30)7(2)24)3-8(25)14(31)18(35)15(32)9(3)26
InChIKeyXMSNZCPATMTIAS-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 57.30
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene (CID 100959108) is 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C(Cl)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is XMSNZCPATMTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19ClF15/c20-19(1-4(21)10(27)16(33)11(28)5(1)22,2-6(23)12(29)17(34)13(30)7(2)24)3-8(25)14(31)18(35)15(32)9(3)26.
What are the key properties of 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 548.63 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 100959108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).