1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol

C5H6F4O — CID 87791383

IUPAC1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol
SMILESC=CC(O)(CF)C(F)(F)F
InChIInChI=1S/C5H6F4O/c1-2-4(10,3-6)5(7,8)9/h2,10H,1,3H2
InChIKeyKAQKIJHYZDOPBT-UHFFFAOYSA-N
MW158.09 g/mol
LogP1.44
Rot. Bonds2

About 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol

1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol (PubChem CID 87791383) has the molecular formula C5H6F4O and a molecular weight of 158.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol
PubChem CID87791383
Molecular FormulaC5H6F4O
Molecular Weight158.09 g/mol
Exact Mass158.04
IUPAC Name1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol
SMILESC=CC(O)(CF)C(F)(F)F
InChIInChI=1S/C5H6F4O/c1-2-4(10,3-6)5(7,8)9/h2,10H,1,3H2
InChIKeyKAQKIJHYZDOPBT-UHFFFAOYSA-N
XLogP1.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.09
LogP ≤ 51.44
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-trifluoro-2-(fluoromethyl)but-3-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol (CID 87791383) is 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol is C=CC(O)(CF)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol?
The InChIKey is KAQKIJHYZDOPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O/c1-2-4(10,3-6)5(7,8)9/h2,10H,1,3H2.
What are the key properties of 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol?
1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol has a molecular weight of 158.09 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(fluoromethyl)but-3-en-2-ol is sourced from PubChem (CID 87791383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).