1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol

C20H32F4O — CID 123183717

IUPAC1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol
SMILESCC(F)C(O)(C1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1)C(F)(F)F
InChIInChI=1S/C20H32F4O/c1-13(21)19(25,20(22,23)24)15-10-8-14(9-11-15)16(18(5,6)7)12-17(2,3)4/h8,10-11,13-14,16,25H,9,12H2,1-7H3
InChIKeySFCBJVWPAHEOLB-UHFFFAOYSA-N
MW364.47 g/mol
LogP6.24
Rot. Bonds4

About 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol

1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol (PubChem CID 123183717) has the molecular formula C20H32F4O and a molecular weight of 364.47 g/mol. Its IUPAC name is 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol
PubChem CID123183717
Molecular FormulaC20H32F4O
Molecular Weight364.47 g/mol
Exact Mass364.24
IUPAC Name1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol
SMILESCC(F)C(O)(C1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1)C(F)(F)F
InChIInChI=1S/C20H32F4O/c1-13(21)19(25,20(22,23)24)15-10-8-14(9-11-15)16(18(5,6)7)12-17(2,3)4/h8,10-11,13-14,16,25H,9,12H2,1-7H3
InChIKeySFCBJVWPAHEOLB-UHFFFAOYSA-N
XLogP6.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 56.24
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-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol?
The IUPAC name of 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol (CID 123183717) is 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol.
What is the SMILES notation for 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol?
The canonical SMILES for 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol is CC(F)C(O)(C1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1)C(F)(F)F.
What is the InChIKey of 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol?
The InChIKey is SFCBJVWPAHEOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F4O/c1-13(21)19(25,20(22,23)24)15-10-8-14(9-11-15)16(18(5,6)7)12-17(2,3)4/h8,10-11,13-14,16,25H,9,12H2,1-7H3.
What are the key properties of 1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol?
1,1,1,3-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol has a molecular weight of 364.47 g/mol, XLogP of 6.24, 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-tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol is sourced from PubChem (CID 123183717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).