N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine

C18H19BClF3N2O2 — CID 170546791

IUPACN-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(C(F)(F)F)nc2Nc2ccccc2Cl)OC1(C)C
InChIInChI=1S/C18H19BClF3N2O2/c1-16(2)17(3,4)27-19(26-16)11-9-10-14(18(21,22)23)25-15(11)24-13-8-6-5-7-12(13)20/h5-10H,1-4H3,(H,24,25)
InChIKeyYYDPNIOMESPYNJ-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.80
Rot. Bonds3

About N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine

N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 170546791) has the molecular formula C18H19BClF3N2O2 and a molecular weight of 398.62 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
PubChem CID170546791
Molecular FormulaC18H19BClF3N2O2
Molecular Weight398.62 g/mol
Exact Mass398.12
IUPAC NameN-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(C(F)(F)F)nc2Nc2ccccc2Cl)OC1(C)C
InChIInChI=1S/C18H19BClF3N2O2/c1-16(2)17(3,4)27-19(26-16)11-9-10-14(18(21,22)23)25-15(11)24-13-8-6-5-7-12(13)20/h5-10H,1-4H3,(H,24,25)
InChIKeyYYDPNIOMESPYNJ-UHFFFAOYSA-N
XLogP4.80
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
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 N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine (CID 170546791) is N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2ccc(C(F)(F)F)nc2Nc2ccccc2Cl)OC1(C)C.
What is the InChIKey of N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YYDPNIOMESPYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BClF3N2O2/c1-16(2)17(3,4)27-19(26-16)11-9-10-14(18(21,22)23)25-15(11)24-13-8-6-5-7-12(13)20/h5-10H,1-4H3,(H,24,25).
What are the key properties of N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine?
N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 398.62 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170546791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).