(2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol

C12H17F9O — CID 121008108

IUPAC(2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol
SMILESCCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9O/c1-2-3-4-5-6-8(7-22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3/t8-/m0/s1
InChIKeyYZHBNWFCJSAYBH-QMMMGPOBSA-N
MW348.25 g/mol
LogP5.03
Rot. Bonds9

About (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol

(2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol (PubChem CID 121008108) has the molecular formula C12H17F9O and a molecular weight of 348.25 g/mol. Its IUPAC name is (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol
PubChem CID121008108
Molecular FormulaC12H17F9O
Molecular Weight348.25 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol
SMILESCCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9O/c1-2-3-4-5-6-8(7-22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3/t8-/m0/s1
InChIKeyYZHBNWFCJSAYBH-QMMMGPOBSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol?
The IUPAC name of (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol (CID 121008108) is (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol.
What is the SMILES notation for (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol?
The canonical SMILES for (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol is CCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol?
The InChIKey is YZHBNWFCJSAYBH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F9O/c1-2-3-4-5-6-8(7-22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol?
(2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol has a molecular weight of 348.25 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-ol is sourced from PubChem (CID 121008108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).