1,1,1-trifluoro-3-octoxypropan-2-ol

C11H21F3O2 — CID 22913494

IUPAC1,1,1-trifluoro-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)C(F)(F)F
InChIInChI=1S/C11H21F3O2/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyDCLHWEVGMDBGIV-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.29
Rot. Bonds9

About 1,1,1-trifluoro-3-octoxypropan-2-ol

1,1,1-trifluoro-3-octoxypropan-2-ol (PubChem CID 22913494) has the molecular formula C11H21F3O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-octoxypropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-octoxypropan-2-ol
PubChem CID22913494
Molecular FormulaC11H21F3O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name1,1,1-trifluoro-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)C(F)(F)F
InChIInChI=1S/C11H21F3O2/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyDCLHWEVGMDBGIV-UHFFFAOYSA-N
XLogP3.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-3-octoxypropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-octoxypropan-2-ol (CID 22913494) is 1,1,1-trifluoro-3-octoxypropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-octoxypropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-octoxypropan-2-ol is CCCCCCCCOCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-octoxypropan-2-ol?
The InChIKey is DCLHWEVGMDBGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O2/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-octoxypropan-2-ol?
1,1,1-trifluoro-3-octoxypropan-2-ol has a molecular weight of 242.28 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-octoxypropan-2-ol is sourced from PubChem (CID 22913494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).