2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane

C10H9BiF12O2 — CID 150245970

IUPAC2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
SMILESCCC(C)[Bi]1OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C6F12O2.C4H9.Bi/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18;1-3-4-2;/h;3H,4H2,1-2H3;/q-2;;+2
InChIKeyVYENHLWTGWUINV-UHFFFAOYSA-N
MW598.14 g/mol
LogP5.05
Rot. Bonds2

About 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane

2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane (PubChem CID 150245970) has the molecular formula C10H9BiF12O2 and a molecular weight of 598.14 g/mol. Its IUPAC name is 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane.

Molecular Properties

Compound Name2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
PubChem CID150245970
Molecular FormulaC10H9BiF12O2
Molecular Weight598.14 g/mol
Exact Mass598.02
IUPAC Name2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
SMILESCCC(C)[Bi]1OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C6F12O2.C4H9.Bi/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18;1-3-4-2;/h;3H,4H2,1-2H3;/q-2;;+2
InChIKeyVYENHLWTGWUINV-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
CID 151487855
1-butan-2-yl-1-(trifluoromethyl)cyclopropane
CID 146393264
butan-2-yliminoniobium
CID 87877810
1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane
CID 146382834
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876
1,2,2-trifluoro-4-methylhexane
CID 145450268
(4S)-1,1,1-trifluoro-4,6-dimethyl-2-(trifluoromethyl)octane
CID 162565370
1,1,1-trifluoro-3-methylpentane
CID 21020397
1,1,1-trifluoro-3,4-dimethylhexan-2-amine
CID 163739387
1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
CID 155242902
fluoromethane;2-methylpropane;1,1,1-trifluoropropane
CID 161219441

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
The IUPAC name of 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane (CID 150245970) is 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane.
What is the SMILES notation for 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
The canonical SMILES for 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane is CCC(C)[Bi]1OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
The InChIKey is VYENHLWTGWUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12O2.C4H9.Bi/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18;1-3-4-2;/h;3H,4H2,1-2H3;/q-2;;+2.
What are the key properties of 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane has a molecular weight of 598.14 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane is sourced from PubChem (CID 150245970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).