2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H18BClFN3O2 — CID 171113914

IUPAC2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C(CN=[N+]=[N-])c2ccccc2Cl)OC1(C)C
InChIInChI=1S/C15H18BClFN3O2/c1-14(2)15(3,4)23-16(22-14)13(18)11(9-20-21-19)10-7-5-6-8-12(10)17/h5-8H,9H2,1-4H3
InChIKeyBHGBLBXHYBWXAE-UHFFFAOYSA-N
MW337.59 g/mol
LogP4.96
Rot. Bonds4

About 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113914) has the molecular formula C15H18BClFN3O2 and a molecular weight of 337.59 g/mol. Its IUPAC name is 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113914
Molecular FormulaC15H18BClFN3O2
Molecular Weight337.59 g/mol
Exact Mass337.12
IUPAC Name2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C(CN=[N+]=[N-])c2ccccc2Cl)OC1(C)C
InChIInChI=1S/C15H18BClFN3O2/c1-14(2)15(3,4)23-16(22-14)13(18)11(9-20-21-19)10-7-5-6-8-12(10)17/h5-8H,9H2,1-4H3
InChIKeyBHGBLBXHYBWXAE-UHFFFAOYSA-N
XLogP4.96
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chlorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112927
2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114611
2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113111
2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
CID 171114579
2-[2-(2,3-dimethoxyphenyl)-1-fluoro-3-methylsulfanylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114602
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
(2S)-1-azido-2-(2-chlorophenyl)propan-2-ol
CID 70910200
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113195
N-(3-azidopropyl)-2-chlorobenzamide
CID 61343976
2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113064
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
CID 171112430

Frequently Asked Questions

What is the IUPAC name of 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113914) is 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C(CN=[N+]=[N-])c2ccccc2Cl)OC1(C)C.
What is the InChIKey of 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BHGBLBXHYBWXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BClFN3O2/c1-14(2)15(3,4)23-16(22-14)13(18)11(9-20-21-19)10-7-5-6-8-12(10)17/h5-8H,9H2,1-4H3.
What are the key properties of 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 337.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).