(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C16H22B2FN3O5 — CID 158952773

IUPAC(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.OB(O)Oc1cccc(F)c1
InChIInChI=1S/C10H16BN3O2.C6H6BFO3/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;8-5-2-1-3-6(4-5)11-7(9)10/h5-6H,1-4H3,(H2,12,13,14);1-4,9-10H
InChIKeyJLQGPXMZIPWSPE-UHFFFAOYSA-N
MW376.99 g/mol
LogP0.53
Rot. Bonds3

About (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158952773) has the molecular formula C16H22B2FN3O5 and a molecular weight of 376.99 g/mol. Its IUPAC name is (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID158952773
Molecular FormulaC16H22B2FN3O5
Molecular Weight376.99 g/mol
Exact Mass377.17
IUPAC Name(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.OB(O)Oc1cccc(F)c1
InChIInChI=1S/C10H16BN3O2.C6H6BFO3/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;8-5-2-1-3-6(4-5)11-7(9)10/h5-6H,1-4H3,(H2,12,13,14);1-4,9-10H
InChIKeyJLQGPXMZIPWSPE-UHFFFAOYSA-N
XLogP0.53
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.99
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 162618456
3-[(1R)-1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 164858821
3-[1-(3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 174155895
2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 131700011
1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea
CID 167531042
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59619681
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
CID 75487098
1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 158571442
2-[3-fluoro-5-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140751630
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
CID 75487022

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158952773) is (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC1(C)OB(c2cnc(N)nc2)OC1(C)C.OB(O)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is JLQGPXMZIPWSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN3O2.C6H6BFO3/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;8-5-2-1-3-6(4-5)11-7(9)10/h5-6H,1-4H3,(H2,12,13,14);1-4,9-10H.
What are the key properties of (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 376.99 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158952773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).