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

C16H24BFN2O2 — CID 170814187

IUPAC2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
SMILESCNCC(=Cc1ccc(F)c(N)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BFN2O2/c1-15(2)16(3,4)22-17(21-15)12(10-20-5)8-11-6-7-13(18)14(19)9-11/h6-9,20H,10,19H2,1-5H3
InChIKeySLUWVUOZKBDAQW-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.64
Rot. Bonds4

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

2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline (PubChem CID 170814187) has the molecular formula C16H24BFN2O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
PubChem CID170814187
Molecular FormulaC16H24BFN2O2
Molecular Weight306.19 g/mol
Exact Mass306.19
IUPAC Name2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
SMILESCNCC(=Cc1ccc(F)c(N)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BFN2O2/c1-15(2)16(3,4)22-17(21-15)12(10-20-5)8-11-6-7-13(18)14(19)9-11/h6-9,20H,10,19H2,1-5H3
InChIKeySLUWVUOZKBDAQW-UHFFFAOYSA-N
XLogP2.64
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
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
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
CID 170814991
2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814328
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
4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814488
3-(6-chloro-5-fluoro-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814220
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
2-methoxy-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-amine
CID 170814465

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
The IUPAC name of 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline (CID 170814187) is 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline.
What is the SMILES notation for 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
The canonical SMILES for 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline is CNCC(=Cc1ccc(F)c(N)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
The InChIKey is SLUWVUOZKBDAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN2O2/c1-15(2)16(3,4)22-17(21-15)12(10-20-5)8-11-6-7-13(18)14(19)9-11/h6-9,20H,10,19H2,1-5H3.
What are the key properties of 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline has a molecular weight of 306.19 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline is sourced from PubChem (CID 170814187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).