1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C23H12BrClF18 — CID 91124518

IUPAC1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCCc1cc(C)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1-c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C23H12BrClF18/c1-3-9-4-8(2)5-11(17(27,21(35,36)37)19(30,31)23(41,42)43)14(9)15-12(24)6-10(7-13(15)25)16(26,20(32,33)34)18(28,29)22(38,39)40/h4-7H,3H2,1-2H3
InChIKeyJORIAXXQAPTZOZ-UHFFFAOYSA-N
MW745.67 g/mol
LogP11.49
Rot. Bonds6

About 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 91124518) has the molecular formula C23H12BrClF18 and a molecular weight of 745.67 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID91124518
Molecular FormulaC23H12BrClF18
Molecular Weight745.67 g/mol
Exact Mass743.95
IUPAC Name1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCCc1cc(C)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1-c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C23H12BrClF18/c1-3-9-4-8(2)5-11(17(27,21(35,36)37)19(30,31)23(41,42)43)14(9)15-12(24)6-10(7-13(15)25)16(26,20(32,33)34)18(28,29)22(38,39)40/h4-7H,3H2,1-2H3
InChIKeyJORIAXXQAPTZOZ-UHFFFAOYSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.67
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 91124518) is 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is CCc1cc(C)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1-c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is JORIAXXQAPTZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrClF18/c1-3-9-4-8(2)5-11(17(27,21(35,36)37)19(30,31)23(41,42)43)14(9)15-12(24)6-10(7-13(15)25)16(26,20(32,33)34)18(28,29)22(38,39)40/h4-7H,3H2,1-2H3.
What are the key properties of 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 745.67 g/mol, XLogP of 11.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 91124518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).