3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine

C17H21BFNO2 — CID 171111007

IUPAC3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
SMILESCC1(C)OB(C(F)=Cc2ccc(C#CCN)cc2)OC1(C)C
InChIInChI=1S/C17H21BFNO2/c1-16(2)17(3,4)22-18(21-16)15(19)12-14-9-7-13(8-10-14)6-5-11-20/h7-10,12H,11,20H2,1-4H3
InChIKeySUADGTYVCXUNGR-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.94
Rot. Bonds2

About 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine

3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine (PubChem CID 171111007) has the molecular formula C17H21BFNO2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
PubChem CID171111007
Molecular FormulaC17H21BFNO2
Molecular Weight301.17 g/mol
Exact Mass301.16
IUPAC Name3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
SMILESCC1(C)OB(C(F)=Cc2ccc(C#CCN)cc2)OC1(C)C
InChIInChI=1S/C17H21BFNO2/c1-16(2)17(3,4)22-18(21-16)15(19)12-14-9-7-13(8-10-14)6-5-11-20/h7-10,12H,11,20H2,1-4H3
InChIKeySUADGTYVCXUNGR-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
CID 171110095
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 171111402
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
CID 171114141
5-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pent-4-yn-1-ol
CID 171110978
2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
CID 171109689

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine (CID 171111007) is 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine is CC1(C)OB(C(F)=Cc2ccc(C#CCN)cc2)OC1(C)C.
What is the InChIKey of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine?
The InChIKey is SUADGTYVCXUNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO2/c1-16(2)17(3,4)22-18(21-16)15(19)12-14-9-7-13(8-10-14)6-5-11-20/h7-10,12H,11,20H2,1-4H3.
What are the key properties of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine?
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine has a molecular weight of 301.17 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 171111007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).