3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C19H24BFN2O3 — CID 174155895

IUPAC3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC(Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1cccc(F)c1
InChIInChI=1S/C19H24BFN2O3/c1-12(13-7-6-8-15(21)9-13)24-16-10-14(11-23-17(16)22)20-25-18(2,3)19(4,5)26-20/h6-12H,1-5H3,(H2,22,23)
InChIKeyVGAHJESEWOJAGQ-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.24
Rot. Bonds4

About 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 174155895) has the molecular formula C19H24BFN2O3 and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID174155895
Molecular FormulaC19H24BFN2O3
Molecular Weight358.22 g/mol
Exact Mass358.19
IUPAC Name3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC(Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1cccc(F)c1
InChIInChI=1S/C19H24BFN2O3/c1-12(13-7-6-8-15(21)9-13)24-16-10-14(11-23-17(16)22)20-25-18(2,3)19(4,5)26-20/h6-12H,1-5H3,(H2,22,23)
InChIKeyVGAHJESEWOJAGQ-UHFFFAOYSA-N
XLogP3.24
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 164858821
3-[(1R)-1-(4-chlorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 171594656
3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 164859707
3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 99775714
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 21111394
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 59599412
methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160668295
(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158952773
5-[1-(3-fluorophenyl)ethoxy]quinazoline-2,4-diamine
CID 11529516
5-bromo-3-[1-(3-chlorophenyl)ethoxy]pyridin-2-amine
CID 170429171
2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171814117
4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
CID 134686817

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 174155895) is 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC(Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is VGAHJESEWOJAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFN2O3/c1-12(13-7-6-8-15(21)9-13)24-16-10-14(11-23-17(16)22)20-25-18(2,3)19(4,5)26-20/h6-12H,1-5H3,(H2,22,23).
What are the key properties of 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 358.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 174155895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).