1,1,1-trifluorobut-3-en-2-ol

C4H5F3O — CID 13262956

IUPAC1,1,1-trifluorobut-3-en-2-ol
SMILESC=CC(O)C(F)(F)F
InChIInChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyWYTUDWNSOPEAIA-UHFFFAOYSA-N
MW126.08 g/mol
LogP1.10
Rot. Bonds1

About 1,1,1-trifluorobut-3-en-2-ol

1,1,1-trifluorobut-3-en-2-ol (PubChem CID 13262956) has the molecular formula C4H5F3O and a molecular weight of 126.08 g/mol. Its IUPAC name is 1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluorobut-3-en-2-ol
PubChem CID13262956
Molecular FormulaC4H5F3O
Molecular Weight126.08 g/mol
Exact Mass126.03
IUPAC Name1,1,1-trifluorobut-3-en-2-ol
SMILESC=CC(O)C(F)(F)F
InChIInChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyWYTUDWNSOPEAIA-UHFFFAOYSA-N
XLogP1.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.08
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-3-en-2-ol?
The IUPAC name of 1,1,1-trifluorobut-3-en-2-ol (CID 13262956) is 1,1,1-trifluorobut-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluorobut-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluorobut-3-en-2-ol is C=CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-3-en-2-ol?
The InChIKey is WYTUDWNSOPEAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2-3,8H,1H2.
What are the key properties of 1,1,1-trifluorobut-3-en-2-ol?
1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 126.08 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-3-en-2-ol is sourced from PubChem (CID 13262956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).