2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C13H10F10O — CID 23528221

IUPAC2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)c1c(F)c(F)c(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H10F10O/c1-3-4(2)5-7(14)9(16)6(10(17)8(5)15)11(24,12(18,19)20)13(21,22)23/h4,24H,3H2,1-2H3
InChIKeyDZQGMRCPGOACMB-UHFFFAOYSA-N
MW372.20 g/mol
LogP5.07
Rot. Bonds3

About 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 23528221) has the molecular formula C13H10F10O and a molecular weight of 372.20 g/mol. Its IUPAC name is 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID23528221
Molecular FormulaC13H10F10O
Molecular Weight372.20 g/mol
Exact Mass372.06
IUPAC Name2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)c1c(F)c(F)c(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H10F10O/c1-3-4(2)5-7(14)9(16)6(10(17)8(5)15)11(24,12(18,19)20)13(21,22)23/h4,24H,3H2,1-2H3
InChIKeyDZQGMRCPGOACMB-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.20
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 23528221) is 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(C)c1c(F)c(F)c(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1F.
What is the InChIKey of 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DZQGMRCPGOACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F10O/c1-3-4(2)5-7(14)9(16)6(10(17)8(5)15)11(24,12(18,19)20)13(21,22)23/h4,24H,3H2,1-2H3.
What are the key properties of 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 372.20 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 23528221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).