but-2-enyl 2,3,4,6-tetrafluorobenzoate

C11H8F4O2 — CID 141209676

IUPACbut-2-enyl 2,3,4,6-tetrafluorobenzoate
SMILESCC=CCOC(=O)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C11H8F4O2/c1-2-3-4-17-11(16)8-6(12)5-7(13)9(14)10(8)15/h2-3,5H,4H2,1H3
InChIKeyBLMISRQJUQPVMW-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.98
Rot. Bonds3

About but-2-enyl 2,3,4,6-tetrafluorobenzoate

but-2-enyl 2,3,4,6-tetrafluorobenzoate (PubChem CID 141209676) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is but-2-enyl 2,3,4,6-tetrafluorobenzoate.

Molecular Properties

Compound Namebut-2-enyl 2,3,4,6-tetrafluorobenzoate
PubChem CID141209676
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Namebut-2-enyl 2,3,4,6-tetrafluorobenzoate
SMILESCC=CCOC(=O)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C11H8F4O2/c1-2-3-4-17-11(16)8-6(12)5-7(13)9(14)10(8)15/h2-3,5H,4H2,1H3
InChIKeyBLMISRQJUQPVMW-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-but-2-enyl] 2,3,5,6-tetramethylbenzoate
CID 54607800
3-but-2-enyl-2,4,6-trifluorobenzoic acid
CID 173080788
but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
CID 75440106
[(E)-but-2-enyl] benzoate
CID 5352600
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
CID 55562885
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
ethyl 2,4,6-trifluoro-3-nitrosobenzoate
CID 88859746
[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate
CID 55473163
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 2,3,4,6-tetrafluorobenzoate?
The IUPAC name of but-2-enyl 2,3,4,6-tetrafluorobenzoate (CID 141209676) is but-2-enyl 2,3,4,6-tetrafluorobenzoate.
What is the SMILES notation for but-2-enyl 2,3,4,6-tetrafluorobenzoate?
The canonical SMILES for but-2-enyl 2,3,4,6-tetrafluorobenzoate is CC=CCOC(=O)c1c(F)cc(F)c(F)c1F.
What is the InChIKey of but-2-enyl 2,3,4,6-tetrafluorobenzoate?
The InChIKey is BLMISRQJUQPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-2-3-4-17-11(16)8-6(12)5-7(13)9(14)10(8)15/h2-3,5H,4H2,1H3.
What are the key properties of but-2-enyl 2,3,4,6-tetrafluorobenzoate?
but-2-enyl 2,3,4,6-tetrafluorobenzoate has a molecular weight of 248.17 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 2,3,4,6-tetrafluorobenzoate is sourced from PubChem (CID 141209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).