1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol

C18H26F6O — CID 90869162

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
SMILESCC(C)C(CC(C)(C)C)C1C=CC(C(O)(C(F)(F)F)C(F)(F)F)=CC1
InChIInChI=1S/C18H26F6O/c1-11(2)14(10-15(3,4)5)12-6-8-13(9-7-12)16(25,17(19,20)21)18(22,23)24/h6,8-9,11-12,14,25H,7,10H2,1-5H3
InChIKeyQJCPYVZRHKYLGV-UHFFFAOYSA-N
MW372.39 g/mol
LogP6.05
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol (PubChem CID 90869162) has the molecular formula C18H26F6O and a molecular weight of 372.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
PubChem CID90869162
Molecular FormulaC18H26F6O
Molecular Weight372.39 g/mol
Exact Mass372.19
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
SMILESCC(C)C(CC(C)(C)C)C1C=CC(C(O)(C(F)(F)F)C(F)(F)F)=CC1
InChIInChI=1S/C18H26F6O/c1-11(2)14(10-15(3,4)5)12-6-8-13(9-7-12)16(25,17(19,20)21)18(22,23)24/h6,8-9,11-12,14,25H,7,10H2,1-5H3
InChIKeyQJCPYVZRHKYLGV-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 56.05
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-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol (CID 90869162) is 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol is CC(C)C(CC(C)(C)C)C1C=CC(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-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol?
The InChIKey is QJCPYVZRHKYLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O/c1-11(2)14(10-15(3,4)5)12-6-8-13(9-7-12)16(25,17(19,20)21)18(22,23)24/h6,8-9,11-12,14,25H,7,10H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol has a molecular weight of 372.39 g/mol, XLogP of 6.05, 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-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol is sourced from PubChem (CID 90869162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).