2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide

C20H12BrF9N2O — CID 87089029

IUPAC2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(Br)c1-c1cc(C#N)ccc1C(N)=O
InChIInChI=1S/C20H12BrF9N2O/c1-2-10-6-11(17(22,19(25,26)27)18(23,24)20(28,29)30)7-14(21)15(10)13-5-9(8-31)3-4-12(13)16(32)33/h3-7H,2H2,1H3,(H2,32,33)
InChIKeyMQOURHAXQVKVEP-UHFFFAOYSA-N
MW547.22 g/mol
LogP6.57
Rot. Bonds5

About 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide

2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide (PubChem CID 87089029) has the molecular formula C20H12BrF9N2O and a molecular weight of 547.22 g/mol. Its IUPAC name is 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
PubChem CID87089029
Molecular FormulaC20H12BrF9N2O
Molecular Weight547.22 g/mol
Exact Mass546.00
IUPAC Name2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(Br)c1-c1cc(C#N)ccc1C(N)=O
InChIInChI=1S/C20H12BrF9N2O/c1-2-10-6-11(17(22,19(25,26)27)18(23,24)20(28,29)30)7-14(21)15(10)13-5-9(8-31)3-4-12(13)16(32)33/h3-7H,2H2,1H3,(H2,32,33)
InChIKeyMQOURHAXQVKVEP-UHFFFAOYSA-N
XLogP6.57
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.22
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?
The IUPAC name of 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide (CID 87089029) is 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide.
What is the SMILES notation for 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?
The canonical SMILES for 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(Br)c1-c1cc(C#N)ccc1C(N)=O.
What is the InChIKey of 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?
The InChIKey is MQOURHAXQVKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF9N2O/c1-2-10-6-11(17(22,19(25,26)27)18(23,24)20(28,29)30)7-14(21)15(10)13-5-9(8-31)3-4-12(13)16(32)33/h3-7H,2H2,1H3,(H2,32,33).
What are the key properties of 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide?
2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide has a molecular weight of 547.22 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide is sourced from PubChem (CID 87089029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).