2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C30H24F24O2 — CID 91540539

IUPAC2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)c1cc(C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/2C15H12F12O/c1-3-6(2)7-4-8(12(16,17)18)10(9(5-7)13(19,20)21)11(28,14(22,23)24)15(25,26)27;1-3-6(2)7-4-5-8(11(28,14(22,23)24)15(25,26)27)10(13(19,20)21)9(7)12(16,17)18/h2*4-6,28H,3H2,1-2H3
InChIKeyPMUPXJFEHFWFST-UHFFFAOYSA-N
MW872.47 g/mol
LogP13.10
Rot. Bonds6

About 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 91540539) has the molecular formula C30H24F24O2 and a molecular weight of 872.47 g/mol. Its IUPAC name is 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID91540539
Molecular FormulaC30H24F24O2
Molecular Weight872.47 g/mol
Exact Mass872.14
IUPAC Name2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)c1cc(C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/2C15H12F12O/c1-3-6(2)7-4-8(12(16,17)18)10(9(5-7)13(19,20)21)11(28,14(22,23)24)15(25,26)27;1-3-6(2)7-4-5-8(11(28,14(22,23)24)15(25,26)27)10(13(19,20)21)9(7)12(16,17)18/h2*4-6,28H,3H2,1-2H3
InChIKeyPMUPXJFEHFWFST-UHFFFAOYSA-N
XLogP13.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.47
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-(4-butan-2-yl-2,3-difluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23528254
5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 20770048
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
2-(3-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23533128
1-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethanol
CID 139965753
4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline
CID 177190079
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76847626
2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167218419
1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol
CID 123946520
2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23528221

Frequently Asked Questions

What is the IUPAC name of 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 91540539) is 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(C)c1cc(C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PMUPXJFEHFWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12F12O/c1-3-6(2)7-4-8(12(16,17)18)10(9(5-7)13(19,20)21)11(28,14(22,23)24)15(25,26)27;1-3-6(2)7-4-5-8(11(28,14(22,23)24)15(25,26)27)10(13(19,20)21)9(7)12(16,17)18/h2*4-6,28H,3H2,1-2H3.
What are the key properties of 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 872.47 g/mol, XLogP of 13.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 91540539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).