2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile

C10H4BrF6NO — CID 86811064

IUPAC2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
SMILESN#Cc1c(Br)cccc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4BrF6NO/c11-6-2-1-3-7(5(6)4-18)19-8(9(12,13)14)10(15,16)17/h1-3,8H
InChIKeyGDHHUXOOYKDGFD-UHFFFAOYSA-N
MW348.04 g/mol
LogP4.19
Rot. Bonds2

About 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile

2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile (PubChem CID 86811064) has the molecular formula C10H4BrF6NO and a molecular weight of 348.04 g/mol. Its IUPAC name is 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
PubChem CID86811064
Molecular FormulaC10H4BrF6NO
Molecular Weight348.04 g/mol
Exact Mass346.94
IUPAC Name2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
SMILESN#Cc1c(Br)cccc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4BrF6NO/c11-6-2-1-3-7(5(6)4-18)19-8(9(12,13)14)10(15,16)17/h1-3,8H
InChIKeyGDHHUXOOYKDGFD-UHFFFAOYSA-N
XLogP4.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.04
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile (CID 86811064) is 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile is N#Cc1c(Br)cccc1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile?
The InChIKey is GDHHUXOOYKDGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF6NO/c11-6-2-1-3-7(5(6)4-18)19-8(9(12,13)14)10(15,16)17/h1-3,8H.
What are the key properties of 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile?
2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile has a molecular weight of 348.04 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 86811064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).