2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol

C84H111F21O9 — CID 158096432

IUPAC2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)c1c(C)cc(C(C)(O)C(F)(F)F)cc1C.CCC(C)c1cc(C(C)(O)C(F)(F)F)cc(C(C)(O)C(F)(F)F)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)c(O)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)c(OC)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1cccc(C(C)(O)C(F)(F)F)c1
InChIInChI=1S/C16H20F6O2.C15H21F3O.C14H19F3O2.C13H17F3O2.2C13H17F3O/c1-5-9(2)10-6-11(13(3,23)15(17,18)19)8-12(7-10)14(4,24)16(20,21)22;1-6-9(2)13-10(3)7-12(8-11(13)4)14(5,19)15(16,17)18;1-5-9(2)10-6-7-11(12(8-10)19-4)13(3,18)14(15,16)17;1-4-8(2)9-5-6-10(11(17)7-9)12(3,18)13(14,15)16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2)10-6-5-7-11(8-10)12(3,17)13(14,15)16/h6-9,23-24H,5H2,1-4H3;7-9,19H,6H2,1-5H3;6-9,18H,5H2,1-4H3;5-8,17-18H,4H2,1-3H3;2*5-9,17H,4H2,1-3H3
InChIKeyFOSLJPJFIIOMGB-UHFFFAOYSA-N
MW1663.76 g/mol
LogP24.92
Rot. Bonds20

About 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol

2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 158096432) has the molecular formula C84H111F21O9 and a molecular weight of 1663.76 g/mol. Its IUPAC name is 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID158096432
Molecular FormulaC84H111F21O9
Molecular Weight1663.76 g/mol
Exact Mass1662.79
IUPAC Name2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)c1c(C)cc(C(C)(O)C(F)(F)F)cc1C.CCC(C)c1cc(C(C)(O)C(F)(F)F)cc(C(C)(O)C(F)(F)F)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)c(O)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)c(OC)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1cccc(C(C)(O)C(F)(F)F)c1
InChIInChI=1S/C16H20F6O2.C15H21F3O.C14H19F3O2.C13H17F3O2.2C13H17F3O/c1-5-9(2)10-6-11(13(3,23)15(17,18)19)8-12(7-10)14(4,24)16(20,21)22;1-6-9(2)13-10(3)7-12(8-11(13)4)14(5,19)15(16,17)18;1-5-9(2)10-6-7-11(12(8-10)19-4)13(3,18)14(15,16)17;1-4-8(2)9-5-6-10(11(17)7-9)12(3,18)13(14,15)16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2)10-6-5-7-11(8-10)12(3,17)13(14,15)16/h6-9,23-24H,5H2,1-4H3;7-9,19H,6H2,1-5H3;6-9,18H,5H2,1-4H3;5-8,17-18H,4H2,1-3H3;2*5-9,17H,4H2,1-3H3
InChIKeyFOSLJPJFIIOMGB-UHFFFAOYSA-N
XLogP24.92
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.76
LogP ≤ 524.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol (CID 158096432) is 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol is CCC(C)c1c(C)cc(C(C)(O)C(F)(F)F)cc1C.CCC(C)c1cc(C(C)(O)C(F)(F)F)cc(C(C)(O)C(F)(F)F)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)c(O)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)c(OC)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1cccc(C(C)(O)C(F)(F)F)c1.
What is the InChIKey of 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FOSLJPJFIIOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O2.C15H21F3O.C14H19F3O2.C13H17F3O2.2C13H17F3O/c1-5-9(2)10-6-11(13(3,23)15(17,18)19)8-12(7-10)14(4,24)16(20,21)22;1-6-9(2)13-10(3)7-12(8-11(13)4)14(5,19)15(16,17)18;1-5-9(2)10-6-7-11(12(8-10)19-4)13(3,18)14(15,16)17;1-4-8(2)9-5-6-10(11(17)7-9)12(3,18)13(14,15)16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2)10-6-5-7-11(8-10)12(3,17)13(14,15)16/h6-9,23-24H,5H2,1-4H3;7-9,19H,6H2,1-5H3;6-9,18H,5H2,1-4H3;5-8,17-18H,4H2,1-3H3;2*5-9,17H,4H2,1-3H3.
What are the key properties of 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol?
2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 1663.76 g/mol, XLogP of 24.92, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yl-3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-yl-2-methoxyphenyl)-1,1,1-trifluoropropan-2-ol;2-(3-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-butan-2-yl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 158096432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).