(2S)-2-(trifluoromethyl)octan-1-ol

C9H17F3O — CID 135054070

IUPAC(2S)-2-(trifluoromethyl)octan-1-ol
SMILESCCCCCC[C@@H](CO)C(F)(F)F
InChIInChI=1S/C9H17F3O/c1-2-3-4-5-6-8(7-13)9(10,11)12/h8,13H,2-7H2,1H3/t8-/m0/s1
InChIKeyYDWBIJLBGLSCSY-QMMMGPOBSA-N
MW198.23 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-(trifluoromethyl)octan-1-ol

(2S)-2-(trifluoromethyl)octan-1-ol (PubChem CID 135054070) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is (2S)-2-(trifluoromethyl)octan-1-ol.

Molecular Properties

Compound Name(2S)-2-(trifluoromethyl)octan-1-ol
PubChem CID135054070
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name(2S)-2-(trifluoromethyl)octan-1-ol
SMILESCCCCCC[C@@H](CO)C(F)(F)F
InChIInChI=1S/C9H17F3O/c1-2-3-4-5-6-8(7-13)9(10,11)12/h8,13H,2-7H2,1H3/t8-/m0/s1
InChIKeyYDWBIJLBGLSCSY-QMMMGPOBSA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethyl)octan-1-ol?
The IUPAC name of (2S)-2-(trifluoromethyl)octan-1-ol (CID 135054070) is (2S)-2-(trifluoromethyl)octan-1-ol.
What is the SMILES notation for (2S)-2-(trifluoromethyl)octan-1-ol?
The canonical SMILES for (2S)-2-(trifluoromethyl)octan-1-ol is CCCCCC[C@@H](CO)C(F)(F)F.
What is the InChIKey of (2S)-2-(trifluoromethyl)octan-1-ol?
The InChIKey is YDWBIJLBGLSCSY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17F3O/c1-2-3-4-5-6-8(7-13)9(10,11)12/h8,13H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethyl)octan-1-ol?
(2S)-2-(trifluoromethyl)octan-1-ol has a molecular weight of 198.23 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethyl)octan-1-ol is sourced from PubChem (CID 135054070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).