2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile

C17H22BFN2O2 — CID 170806707

IUPAC2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile
SMILESCC1(C)OB(C(=Cc2ccc(F)c(CC#N)c2)CN)OC1(C)C
InChIInChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14(11-21)10-12-5-6-15(19)13(9-12)7-8-20/h5-6,9-10H,7,11,21H2,1-4H3
InChIKeyJJRIWRDISOPDFJ-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.87
Rot. Bonds4

About 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile

2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile (PubChem CID 170806707) has the molecular formula C17H22BFN2O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile
PubChem CID170806707
Molecular FormulaC17H22BFN2O2
Molecular Weight316.19 g/mol
Exact Mass316.18
IUPAC Name2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile
SMILESCC1(C)OB(C(=Cc2ccc(F)c(CC#N)c2)CN)OC1(C)C
InChIInChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14(11-21)10-12-5-6-15(19)13(9-12)7-8-20/h5-6,9-10H,7,11,21H2,1-4H3
InChIKeyJJRIWRDISOPDFJ-UHFFFAOYSA-N
XLogP2.87
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]methanol
CID 170806243
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806784
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806466
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzonitrile
CID 170807113

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile?
The IUPAC name of 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile (CID 170806707) is 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile is CC1(C)OB(C(=Cc2ccc(F)c(CC#N)c2)CN)OC1(C)C.
What is the InChIKey of 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile?
The InChIKey is JJRIWRDISOPDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14(11-21)10-12-5-6-15(19)13(9-12)7-8-20/h5-6,9-10H,7,11,21H2,1-4H3.
What are the key properties of 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile?
2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile has a molecular weight of 316.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile is sourced from PubChem (CID 170806707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).