5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C13H19BClFN2O2 — CID 164894702

IUPAC5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCN(C)c1ncc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C13H19BClFN2O2/c1-12(2)13(3,4)20-14(19-12)9-8(15)7-17-11(10(9)16)18(5)6/h7H,1-6H3
InChIKeyAIBNRSCXHUHLRP-UHFFFAOYSA-N
MW300.57 g/mol
LogP2.24
Rot. Bonds2

About 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 164894702) has the molecular formula C13H19BClFN2O2 and a molecular weight of 300.57 g/mol. Its IUPAC name is 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID164894702
Molecular FormulaC13H19BClFN2O2
Molecular Weight300.57 g/mol
Exact Mass300.12
IUPAC Name5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCN(C)c1ncc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C13H19BClFN2O2/c1-12(2)13(3,4)20-14(19-12)9-8(15)7-17-11(10(9)16)18(5)6/h7H,1-6H3
InChIKeyAIBNRSCXHUHLRP-UHFFFAOYSA-N
XLogP2.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.57
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 164894702) is 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CN(C)c1ncc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is AIBNRSCXHUHLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BClFN2O2/c1-12(2)13(3,4)20-14(19-12)9-8(15)7-17-11(10(9)16)18(5)6/h7H,1-6H3.
What are the key properties of 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 300.57 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 164894702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).