1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol

C20H28F6O — CID 123480330

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol
SMILESCC(C)(C)CC(CC(C)(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H28F6O/c1-16(2,3)11-14(12-17(4,5)6)13-7-9-15(10-8-13)18(27,19(21,22)23)20(24,25)26/h7-10,14,27H,11-12H2,1-6H3
InChIKeyBUBYIRCBHMGQRY-UHFFFAOYSA-N
MW398.43 g/mol
LogP6.95
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol (PubChem CID 123480330) has the molecular formula C20H28F6O and a molecular weight of 398.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol
PubChem CID123480330
Molecular FormulaC20H28F6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol
SMILESCC(C)(C)CC(CC(C)(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H28F6O/c1-16(2,3)11-14(12-17(4,5)6)13-7-9-15(10-8-13)18(27,19(21,22)23)20(24,25)26/h7-10,14,27H,11-12H2,1-6H3
InChIKeyBUBYIRCBHMGQRY-UHFFFAOYSA-N
XLogP6.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol (CID 123480330) is 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol is CC(C)(C)CC(CC(C)(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol?
The InChIKey is BUBYIRCBHMGQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O/c1-16(2,3)11-14(12-17(4,5)6)13-7-9-15(10-8-13)18(27,19(21,22)23)20(24,25)26/h7-10,14,27H,11-12H2,1-6H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol has a molecular weight of 398.43 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,6,6-tetramethylheptan-4-yl)phenyl]propan-2-ol is sourced from PubChem (CID 123480330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).