2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H19BClFO2 — CID 88869846

IUPAC2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(Cl)=C\[C@@H]2C=CC(F)=CC2)OC1(C)C
InChIInChI=1S/C14H19BClFO2/c1-13(2)14(3,4)19-15(18-13)12(16)9-10-5-7-11(17)8-6-10/h5,7-10H,6H2,1-4H3/b12-9+/t10-/m1/s1
InChIKeyUDVAEMKXUSGOEV-QSARLWQPSA-N
MW284.57 g/mol
LogP4.17
Rot. Bonds2

About 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 88869846) has the molecular formula C14H19BClFO2 and a molecular weight of 284.57 g/mol. Its IUPAC name is 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID88869846
Molecular FormulaC14H19BClFO2
Molecular Weight284.57 g/mol
Exact Mass284.12
IUPAC Name2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(Cl)=C\[C@@H]2C=CC(F)=CC2)OC1(C)C
InChIInChI=1S/C14H19BClFO2/c1-13(2)14(3,4)19-15(18-13)12(16)9-10-5-7-11(17)8-6-10/h5,7-10H,6H2,1-4H3/b12-9+/t10-/m1/s1
InChIKeyUDVAEMKXUSGOEV-QSARLWQPSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 54.17
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-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 88869846) is 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C(Cl)=C\[C@@H]2C=CC(F)=CC2)OC1(C)C.
What is the InChIKey of 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UDVAEMKXUSGOEV-QSARLWQPSA-N. The full InChI is InChI=1S/C14H19BClFO2/c1-13(2)14(3,4)19-15(18-13)12(16)9-10-5-7-11(17)8-6-10/h5,7-10H,6H2,1-4H3/b12-9+/t10-/m1/s1.
What are the key properties of 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 284.57 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 88869846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).