CID 100996748

C22H21Br2F6 — CID 100996748

IUPAC—
SMILESCC(C)c1cc(C(F)(F)F)c([CH]c2c(Br)cc(C(C)(C)C)cc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C22H21Br2F6/c1-11(2)12-6-16(21(25,26)27)14(17(7-12)22(28,29)30)10-15-18(23)8-13(9-19(15)24)20(3,4)5/h6-11H,1-5H3
InChIKeyXRXUEJRHHCKEAG-UHFFFAOYSA-N
MW559.21 g/mol
LogP9.27
Rot. Bonds3

About CID 100996748

CID 100996748 (PubChem CID 100996748) has the molecular formula C22H21Br2F6 and a molecular weight of 559.21 g/mol.

Molecular Properties

Compound NameCID 100996748
PubChem CID100996748
Molecular FormulaC22H21Br2F6
Molecular Weight559.21 g/mol
Exact Mass556.99
IUPAC Name—
SMILESCC(C)c1cc(C(F)(F)F)c([CH]c2c(Br)cc(C(C)(C)C)cc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C22H21Br2F6/c1-11(2)12-6-16(21(25,26)27)14(17(7-12)22(28,29)30)10-15-18(23)8-13(9-19(15)24)20(3,4)5/h6-11H,1-5H3
InChIKeyXRXUEJRHHCKEAG-UHFFFAOYSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.21
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 100996748?
The IUPAC name of CID 100996748 (CID 100996748) is not available.
What is the SMILES notation for CID 100996748?
The canonical SMILES for CID 100996748 is CC(C)c1cc(C(F)(F)F)c([CH]c2c(Br)cc(C(C)(C)C)cc2Br)c(C(F)(F)F)c1.
What is the InChIKey of CID 100996748?
The InChIKey is XRXUEJRHHCKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2F6/c1-11(2)12-6-16(21(25,26)27)14(17(7-12)22(28,29)30)10-15-18(23)8-13(9-19(15)24)20(3,4)5/h6-11H,1-5H3.
What are the key properties of CID 100996748?
CID 100996748 has a molecular weight of 559.21 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100996748 is sourced from PubChem (CID 100996748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).