3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol

C12H23F3O3 — CID 88864543

IUPAC3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol
SMILESCCCCOCC(O)(COCCCC)C(F)(F)F
InChIInChI=1S/C12H23F3O3/c1-3-5-7-17-9-11(16,12(13,14)15)10-18-8-6-4-2/h16H,3-10H2,1-2H3
InChIKeyLHIPJAFJIQXKIA-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.91
Rot. Bonds10

About 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol

3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 88864543) has the molecular formula C12H23F3O3 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol
PubChem CID88864543
Molecular FormulaC12H23F3O3
Molecular Weight272.31 g/mol
Exact Mass272.16
IUPAC Name3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol
SMILESCCCCOCC(O)(COCCCC)C(F)(F)F
InChIInChI=1S/C12H23F3O3/c1-3-5-7-17-9-11(16,12(13,14)15)10-18-8-6-4-2/h16H,3-10H2,1-2H3
InChIKeyLHIPJAFJIQXKIA-UHFFFAOYSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Ethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20776569
1-(2-Fluoroethoxy)-2-(2-fluoroethoxymethyl)-2-methoxybutane
CID 20783120
2-Methyl-1-(2,2,2-trifluoroethoxy)propan-2-OL
CID 53429720
1,1,1,3,3,3-Hexafluoro-2-(propoxymethyl)propan-2-ol
CID 57558647
1,1,1,3,3,3-Hexafluoro-2-(2-propoxyethoxymethyl)propan-2-ol
CID 57558651
2-(2-Ethoxyethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57558657
2-(Ethoxymethyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 57994404
1-(2,2-Difluoro-3,3-dimethylbutoxy)-2-methylpropan-2-ol
CID 58044621
3-Ethoxy-1,1,1-trifluoro-2-methylpropan-2-ol
CID 58104815
2-(Butan-2-yloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59169353
2-(2,2,2-Trifluoroethoxy)-2-methyl-1,3-propanediol
CID 59222461
1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxy-3-methoxypropan-2-ol
CID 59360321

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol (CID 88864543) is 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol is CCCCOCC(O)(COCCCC)C(F)(F)F.
What is the InChIKey of 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is LHIPJAFJIQXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O3/c1-3-5-7-17-9-11(16,12(13,14)15)10-18-8-6-4-2/h16H,3-10H2,1-2H3.
What are the key properties of 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol?
3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 272.31 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-(butoxymethyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 88864543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).