3-(difluoromethyl)-1-fluorobut-3-en-1-ol

C5H7F3O — CID 163574037

IUPAC3-(difluoromethyl)-1-fluorobut-3-en-1-ol
SMILESC=C(CC(O)F)C(F)F
InChIInChI=1S/C5H7F3O/c1-3(5(7)8)2-4(6)9/h4-5,9H,1-2H2
InChIKeyGBWAWZIDKNTBJY-UHFFFAOYSA-N
MW140.10 g/mol
LogP1.49
Rot. Bonds3

About 3-(difluoromethyl)-1-fluorobut-3-en-1-ol

3-(difluoromethyl)-1-fluorobut-3-en-1-ol (PubChem CID 163574037) has the molecular formula C5H7F3O and a molecular weight of 140.10 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-fluorobut-3-en-1-ol.

Molecular Properties

Compound Name3-(difluoromethyl)-1-fluorobut-3-en-1-ol
PubChem CID163574037
Molecular FormulaC5H7F3O
Molecular Weight140.10 g/mol
Exact Mass140.04
IUPAC Name3-(difluoromethyl)-1-fluorobut-3-en-1-ol
SMILESC=C(CC(O)F)C(F)F
InChIInChI=1S/C5H7F3O/c1-3(5(7)8)2-4(6)9/h4-5,9H,1-2H2
InChIKeyGBWAWZIDKNTBJY-UHFFFAOYSA-N
XLogP1.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 51.49
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 3-(difluoromethyl)-1-fluorobut-3-en-1-ol?
The IUPAC name of 3-(difluoromethyl)-1-fluorobut-3-en-1-ol (CID 163574037) is 3-(difluoromethyl)-1-fluorobut-3-en-1-ol.
What is the SMILES notation for 3-(difluoromethyl)-1-fluorobut-3-en-1-ol?
The canonical SMILES for 3-(difluoromethyl)-1-fluorobut-3-en-1-ol is C=C(CC(O)F)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-fluorobut-3-en-1-ol?
The InChIKey is GBWAWZIDKNTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O/c1-3(5(7)8)2-4(6)9/h4-5,9H,1-2H2.
What are the key properties of 3-(difluoromethyl)-1-fluorobut-3-en-1-ol?
3-(difluoromethyl)-1-fluorobut-3-en-1-ol has a molecular weight of 140.10 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-fluorobut-3-en-1-ol is sourced from PubChem (CID 163574037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).