4,4,4-trifluoro-2-methylbutan-1-ol

C5H9F3O — CID 2775532

IUPAC4,4,4-trifluoro-2-methylbutan-1-ol
SMILESCC(CO)CC(F)(F)F
InChIInChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeySSXCXTKPQAFQAP-UHFFFAOYSA-N
MW142.12 g/mol
LogP1.57
Rot. Bonds2

About 4,4,4-trifluoro-2-methylbutan-1-ol

4,4,4-trifluoro-2-methylbutan-1-ol (PubChem CID 2775532) has the molecular formula C5H9F3O and a molecular weight of 142.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylbutan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylbutan-1-ol
PubChem CID2775532
Molecular FormulaC5H9F3O
Molecular Weight142.12 g/mol
Exact Mass142.06
IUPAC Name4,4,4-trifluoro-2-methylbutan-1-ol
SMILESCC(CO)CC(F)(F)F
InChIInChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeySSXCXTKPQAFQAP-UHFFFAOYSA-N
XLogP1.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylbutan-1-ol?
The IUPAC name of 4,4,4-trifluoro-2-methylbutan-1-ol (CID 2775532) is 4,4,4-trifluoro-2-methylbutan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-2-methylbutan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-2-methylbutan-1-ol is CC(CO)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methylbutan-1-ol?
The InChIKey is SSXCXTKPQAFQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-methylbutan-1-ol?
4,4,4-trifluoro-2-methylbutan-1-ol has a molecular weight of 142.12 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylbutan-1-ol is sourced from PubChem (CID 2775532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).