but-2-enyl 2,2,2-trifluoroacetate

C6H7F3O2 — CID 57372535

IUPACbut-2-enyl 2,2,2-trifluoroacetate
SMILESCC=CCOC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-3H,4H2,1H3
InChIKeyXBSBZMNVXMVAHP-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds2

About but-2-enyl 2,2,2-trifluoroacetate

but-2-enyl 2,2,2-trifluoroacetate (PubChem CID 57372535) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is but-2-enyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebut-2-enyl 2,2,2-trifluoroacetate
PubChem CID57372535
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Namebut-2-enyl 2,2,2-trifluoroacetate
SMILESCC=CCOC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-3H,4H2,1H3
InChIKeyXBSBZMNVXMVAHP-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 but-2-enyl 2,2,2-trifluoroacetate?
The IUPAC name of but-2-enyl 2,2,2-trifluoroacetate (CID 57372535) is but-2-enyl 2,2,2-trifluoroacetate.
What is the SMILES notation for but-2-enyl 2,2,2-trifluoroacetate?
The canonical SMILES for but-2-enyl 2,2,2-trifluoroacetate is CC=CCOC(=O)C(F)(F)F.
What is the InChIKey of but-2-enyl 2,2,2-trifluoroacetate?
The InChIKey is XBSBZMNVXMVAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-3H,4H2,1H3.
What are the key properties of but-2-enyl 2,2,2-trifluoroacetate?
but-2-enyl 2,2,2-trifluoroacetate has a molecular weight of 168.11 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57372535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).