2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H20F6O — CID 89380213

IUPAC2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)CCC1=CCC(C(O)(C(F)(F)F)C(F)(F)F)C=C1
InChIInChI=1S/C15H20F6O/c1-12(2,3)9-8-10-4-6-11(7-5-10)13(22,14(16,17)18)15(19,20)21/h4-6,11,22H,7-9H2,1-3H3
InChIKeyJTNNHMPVLHDIQK-UHFFFAOYSA-N
MW330.31 g/mol
LogP5.17
Rot. Bonds3

About 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 89380213) has the molecular formula C15H20F6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID89380213
Molecular FormulaC15H20F6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)CCC1=CCC(C(O)(C(F)(F)F)C(F)(F)F)C=C1
InChIInChI=1S/C15H20F6O/c1-12(2,3)9-8-10-4-6-11(7-5-10)13(22,14(16,17)18)15(19,20)21/h4-6,11,22H,7-9H2,1-3H3
InChIKeyJTNNHMPVLHDIQK-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 89380213) is 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)CCC1=CCC(C(O)(C(F)(F)F)C(F)(F)F)C=C1.
What is the InChIKey of 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is JTNNHMPVLHDIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O/c1-12(2,3)9-8-10-4-6-11(7-5-10)13(22,14(16,17)18)15(19,20)21/h4-6,11,22H,7-9H2,1-3H3.
What are the key properties of 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 330.31 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 89380213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).