1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol

C17H22F6O — CID 123946520

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol
SMILESCCC(CC(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H22F6O/c1-5-12(8-10(2)3)13-6-7-14(11(4)9-13)15(24,16(18,19)20)17(21,22)23/h6-7,9-10,12,24H,5,8H2,1-4H3
InChIKeySOTHQCPVMJUNNW-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.85
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol (PubChem CID 123946520) has the molecular formula C17H22F6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol
PubChem CID123946520
Molecular FormulaC17H22F6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol
SMILESCCC(CC(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H22F6O/c1-5-12(8-10(2)3)13-6-7-14(11(4)9-13)15(24,16(18,19)20)17(21,22)23/h6-7,9-10,12,24H,5,8H2,1-4H3
InChIKeySOTHQCPVMJUNNW-UHFFFAOYSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.85
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-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol (CID 123946520) is 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol is CCC(CC(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol?
The InChIKey is SOTHQCPVMJUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O/c1-5-12(8-10(2)3)13-6-7-14(11(4)9-13)15(24,16(18,19)20)17(21,22)23/h6-7,9-10,12,24H,5,8H2,1-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol has a molecular weight of 356.35 g/mol, XLogP of 5.85, 5 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-[2-methyl-4-(5-methylhexan-3-yl)phenyl]propan-2-ol is sourced from PubChem (CID 123946520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).