(3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol

C9H3F17O — CID 97290945

IUPAC(3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
SMILESOCC(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2/t4-/m1/s1
InChIKeyOZJOKWZATUYTID-SCSAIBSYSA-N
MW450.09 g/mol
LogP5.19
Rot. Bonds4

About (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol

(3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol (PubChem CID 97290945) has the molecular formula C9H3F17O and a molecular weight of 450.09 g/mol. Its IUPAC name is (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol.

Molecular Properties

Compound Name(3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
PubChem CID97290945
Molecular FormulaC9H3F17O
Molecular Weight450.09 g/mol
Exact Mass449.99
IUPAC Name(3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
SMILESOCC(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2/t4-/m1/s1
InChIKeyOZJOKWZATUYTID-SCSAIBSYSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.09
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol?
The IUPAC name of (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol (CID 97290945) is (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol.
What is the SMILES notation for (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol?
The canonical SMILES for (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol is OCC(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol?
The InChIKey is OZJOKWZATUYTID-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2/t4-/m1/s1.
What are the key properties of (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol?
(3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol has a molecular weight of 450.09 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol is sourced from PubChem (CID 97290945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).