2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H19BClFO2 — CID 140794661

IUPAC2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C(=C\c1c(F)cccc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H19BClFO2/c1-10(9-11-12(17)7-6-8-13(11)18)16-19-14(2,3)15(4,5)20-16/h6-9H,1-5H3/b10-9+
InChIKeyFYTIGSCSQIWUNU-MDZDMXLPSA-N
MW296.58 g/mol
LogP4.51
Rot. Bonds2

About 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140794661) has the molecular formula C15H19BClFO2 and a molecular weight of 296.58 g/mol. Its IUPAC name is 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140794661
Molecular FormulaC15H19BClFO2
Molecular Weight296.58 g/mol
Exact Mass296.12
IUPAC Name2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C(=C\c1c(F)cccc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H19BClFO2/c1-10(9-11-12(17)7-6-8-13(11)18)16-19-14(2,3)15(4,5)20-16/h6-9H,1-5H3/b10-9+
InChIKeyFYTIGSCSQIWUNU-MDZDMXLPSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140794661) is 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C(=C\c1c(F)cccc1Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FYTIGSCSQIWUNU-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H19BClFO2/c1-10(9-11-12(17)7-6-8-13(11)18)16-19-14(2,3)15(4,5)20-16/h6-9H,1-5H3/b10-9+.
What are the key properties of 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.58 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140794661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).