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

C15H21BFNO3 — CID 170805923

IUPAC3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
SMILESCC1(C)OB(C(=Cc2cc(O)ccc2F)CN)OC1(C)C
InChIInChI=1S/C15H21BFNO3/c1-14(2)15(3,4)21-16(20-14)11(9-18)7-10-8-12(19)5-6-13(10)17/h5-8,19H,9,18H2,1-4H3
InChIKeyWUGYXSNDJIKNNQ-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.50
Rot. Bonds3

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

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol (PubChem CID 170805923) has the molecular formula C15H21BFNO3 and a molecular weight of 293.15 g/mol. Its IUPAC name is 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol.

Molecular Properties

Compound Name3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
PubChem CID170805923
Molecular FormulaC15H21BFNO3
Molecular Weight293.15 g/mol
Exact Mass293.16
IUPAC Name3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
SMILESCC1(C)OB(C(=Cc2cc(O)ccc2F)CN)OC1(C)C
InChIInChI=1S/C15H21BFNO3/c1-14(2)15(3,4)21-16(20-14)11(9-18)7-10-8-12(19)5-6-13(10)17/h5-8,19H,9,18H2,1-4H3
InChIKeyWUGYXSNDJIKNNQ-UHFFFAOYSA-N
XLogP2.50
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenol
CID 170806189
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluoroaniline
CID 170806022
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]methanol
CID 170806212
2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
CID 170806808
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorobenzaldehyde
CID 170806211
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide
CID 170806923
3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807288
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
1-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]ethanone
CID 170806644
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
CID 170806850

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol?
The IUPAC name of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol (CID 170805923) is 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol.
What is the SMILES notation for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol?
The canonical SMILES for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol is CC1(C)OB(C(=Cc2cc(O)ccc2F)CN)OC1(C)C.
What is the InChIKey of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol?
The InChIKey is WUGYXSNDJIKNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO3/c1-14(2)15(3,4)21-16(20-14)11(9-18)7-10-8-12(19)5-6-13(10)17/h5-8,19H,9,18H2,1-4H3.
What are the key properties of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol?
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol has a molecular weight of 293.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol is sourced from PubChem (CID 170805923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).