4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

C17H22BFN2O2 — CID 170814488

IUPAC4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCNCC(=Cc1cc(C#N)ccc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14(11-21-5)9-13-8-12(10-20)6-7-15(13)19/h6-9,21H,11H2,1-5H3
InChIKeyHIAVJOUVLDUQQU-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.93
Rot. Bonds4

About 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (PubChem CID 170814488) has the molecular formula C17H22BFN2O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
PubChem CID170814488
Molecular FormulaC17H22BFN2O2
Molecular Weight316.19 g/mol
Exact Mass316.18
IUPAC Name4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCNCC(=Cc1cc(C#N)ccc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14(11-21-5)9-13-8-12(10-20)6-7-15(13)19/h6-9,21H,11H2,1-5H3
InChIKeyHIAVJOUVLDUQQU-UHFFFAOYSA-N
XLogP2.93
TPSA54.28 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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801456
3-(2-fluoro-5-methylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814012
3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815395
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
4-amino-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814452
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814934
3-(2-chloro-5-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814037
4-(bromomethyl)-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170804057
tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809704

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (CID 170814488) is 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is CNCC(=Cc1cc(C#N)ccc1F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The InChIKey is HIAVJOUVLDUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14(11-21-5)9-13-8-12(10-20)6-7-15(13)19/h6-9,21H,11H2,1-5H3.
What are the key properties of 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile has a molecular weight of 316.19 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 170814488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).