4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline

C16H23BFNO2 — CID 171112272

IUPAC4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
SMILESCNc1ccc(C(C)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H23BFNO2/c1-11(12-7-9-13(19-6)10-8-12)14(18)17-20-15(2,3)16(4,5)21-17/h7-10,19H,1-6H3
InChIKeyYJPDHGDGIXCMSJ-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.06
Rot. Bonds3

About 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline

4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline (PubChem CID 171112272) has the molecular formula C16H23BFNO2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
PubChem CID171112272
Molecular FormulaC16H23BFNO2
Molecular Weight291.18 g/mol
Exact Mass291.18
IUPAC Name4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
SMILESCNc1ccc(C(C)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H23BFNO2/c1-11(12-7-9-13(19-6)10-8-12)14(18)17-20-15(2,3)16(4,5)21-17/h7-10,19H,1-6H3
InChIKeyYJPDHGDGIXCMSJ-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
CID 171111965
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
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171112502
1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole
CID 171114137
1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one
CID 171114129
3-[4-(methylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802811
4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol
CID 171114285
2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
CID 171114579
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114151
3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
CID 171112249

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline?
The IUPAC name of 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline (CID 171112272) is 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline.
What is the SMILES notation for 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline?
The canonical SMILES for 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline is CNc1ccc(C(C)=C(F)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline?
The InChIKey is YJPDHGDGIXCMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BFNO2/c1-11(12-7-9-13(19-6)10-8-12)14(18)17-20-15(2,3)16(4,5)21-17/h7-10,19H,1-6H3.
What are the key properties of 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline?
4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline has a molecular weight of 291.18 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline is sourced from PubChem (CID 171112272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).