3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C19H22BCl2FN2O3 — CID 21111394

IUPAC3-[1-(2,6-dichloro-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)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H22BCl2FN2O3/c1-10(15-12(21)6-7-13(23)16(15)22)26-14-8-11(9-25-17(14)24)20-27-18(2,3)19(4,5)28-20/h6-10H,1-5H3,(H2,24,25)
InChIKeyGIXNNVOMGTZNCH-UHFFFAOYSA-N
MW427.11 g/mol
LogP4.55
Rot. Bonds4

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 21111394) has the molecular formula C19H22BCl2FN2O3 and a molecular weight of 427.11 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID21111394
Molecular FormulaC19H22BCl2FN2O3
Molecular Weight427.11 g/mol
Exact Mass426.11
IUPAC Name3-[1-(2,6-dichloro-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)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H22BCl2FN2O3/c1-10(15-12(21)6-7-13(23)16(15)22)26-14-8-11(9-25-17(14)24)20-27-18(2,3)19(4,5)28-20/h6-10H,1-5H3,(H2,24,25)
InChIKeyGIXNNVOMGTZNCH-UHFFFAOYSA-N
XLogP4.55
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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-[(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
3-[(1R)-1-(4-chlorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 171594656
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-ethylpyridin-2-amine
CID 143190028
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
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-fluorophenyl)pyridin-2-amine
CID 21110796
5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridin-3-amine
CID 59231694
5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 59599434
3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 164859707
1-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethane-1,2-diol
CID 21111371
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine
CID 21110793

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 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) is 3-[1-(2,6-dichloro-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-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-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)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is GIXNNVOMGTZNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BCl2FN2O3/c1-10(15-12(21)6-7-13(23)16(15)22)26-14-8-11(9-25-17(14)24)20-27-18(2,3)19(4,5)28-20/h6-10H,1-5H3,(H2,24,25).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 427.11 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 21111394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).