2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane

C10H9BiF12O2 — CID 151487855

IUPAC2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
SMILESCC(C)(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;1-4(2)3;/h;1-3H3;/q-2;;+2
InChIKeyNSTBZAUVWWGRHP-UHFFFAOYSA-N
MW598.14 g/mol
LogP5.05
Rot. Bonds

About 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane

2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane (PubChem CID 151487855) has the molecular formula C10H9BiF12O2 and a molecular weight of 598.14 g/mol. Its IUPAC name is 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane.

Molecular Properties

Compound Name2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
PubChem CID151487855
Molecular FormulaC10H9BiF12O2
Molecular Weight598.14 g/mol
Exact Mass598.02
IUPAC Name2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
SMILESCC(C)(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;1-4(2)3;/h;1-3H3;/q-2;;+2
InChIKeyNSTBZAUVWWGRHP-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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-butan-2-yl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane
CID 150245970
2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane
CID 12501804
2-fluoro-2,2-dimethyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2λ5-dioxaphospholane
CID 23417108
1,1,1-trifluoroethane
CID 9868
1,1,1-trifluoroethane
CID 91327996
2,2-difluoropropane
CID 160894634
(1,1,2-trifluoro-2-methylpropyl)azanide
CID 151642621
1,1,1-trifluoroethane trichloride
CID 159910186
2,2-difluoropropane;ethane
CID 144524394
3-tert-butyl-3-(trifluoromethyl)oxetane
CID 116875849
(2R,3R)-2,3-dichloro-2,3-difluoro-4,4-bis(trifluoromethyl)oxetane
CID 101028523
(2S,3R)-3-chloro-2,3-difluoro-2,4,4-tris(trifluoromethyl)oxetane
CID 101028528

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
The IUPAC name of 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane (CID 151487855) is 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane.
What is the SMILES notation for 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
The canonical SMILES for 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane is CC(C)(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-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
The InChIKey is NSTBZAUVWWGRHP-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;1-4(2)3;/h;1-3H3;/q-2;;+2.
What are the key properties of 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane?
2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane has a molecular weight of 598.14 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxabismolane is sourced from PubChem (CID 151487855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).