2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane

C9H11BrF6O — CID 102723544

IUPAC2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane
SMILESCC1(C)C(Br)CC1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11BrF6O/c1-7(2)4(10)3-5(7)17-6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3
InChIKeyBSHMIPDSHAKVBK-UHFFFAOYSA-N
MW329.08 g/mol
LogP4.06
Rot. Bonds2

About 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane

2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane (PubChem CID 102723544) has the molecular formula C9H11BrF6O and a molecular weight of 329.08 g/mol. Its IUPAC name is 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane.

Molecular Properties

Compound Name2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane
PubChem CID102723544
Molecular FormulaC9H11BrF6O
Molecular Weight329.08 g/mol
Exact Mass327.99
IUPAC Name2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane
SMILESCC1(C)C(Br)CC1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11BrF6O/c1-7(2)4(10)3-5(7)17-6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3
InChIKeyBSHMIPDSHAKVBK-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane?
The IUPAC name of 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane (CID 102723544) is 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane.
What is the SMILES notation for 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane?
The canonical SMILES for 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane is CC1(C)C(Br)CC1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane?
The InChIKey is BSHMIPDSHAKVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF6O/c1-7(2)4(10)3-5(7)17-6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3.
What are the key properties of 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane?
2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane has a molecular weight of 329.08 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,1-dimethylcyclobutane is sourced from PubChem (CID 102723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).