2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine

C20H21BF3N — CID 132510141

IUPAC2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2ccccn2)c(B2C3CCCC2CCC3)c1
InChIInChI=1S/C20H21BF3N/c22-20(23,24)14-10-11-17(19-9-1-2-12-25-19)18(13-14)21-15-5-3-6-16(21)8-4-7-15/h1-2,9-13,15-16H,3-8H2
InChIKeyHNXOAVBOZZIZSZ-UHFFFAOYSA-N
MW343.20 g/mol
LogP5.58
Rot. Bonds2

About 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine

2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine (PubChem CID 132510141) has the molecular formula C20H21BF3N and a molecular weight of 343.20 g/mol. Its IUPAC name is 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine
PubChem CID132510141
Molecular FormulaC20H21BF3N
Molecular Weight343.20 g/mol
Exact Mass343.17
IUPAC Name2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2ccccn2)c(B2C3CCCC2CCC3)c1
InChIInChI=1S/C20H21BF3N/c22-20(23,24)14-10-11-17(19-9-1-2-12-25-19)18(13-14)21-15-5-3-6-16(21)8-4-7-15/h1-2,9-13,15-16H,3-8H2
InChIKeyHNXOAVBOZZIZSZ-UHFFFAOYSA-N
XLogP5.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.20
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine
CID 177461660
2-[2,6-dicyclohexyl-4-(trifluoromethyl)phenyl]pyridine
CID 134842932
2-[2-[(E)-prop-1-enyl]-5-(trifluoromethyl)phenyl]pyridine
CID 11964180
2-[2-[(E)-2-(2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]pyridine
CID 102107805
5-pyridin-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163837079
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridine
CID 144740114
pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
CID 102035776
2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 58672250
2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-5-(trifluoromethyl)phenyl]pyridine
CID 102097067
3-pyridin-2-yl-2-(trifluoromethyl)pyridine
CID 68525561
CID 154704206
CID 154704206

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine (CID 132510141) is 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine is FC(F)(F)c1ccc(-c2ccccn2)c(B2C3CCCC2CCC3)c1.
What is the InChIKey of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is HNXOAVBOZZIZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF3N/c22-20(23,24)14-10-11-17(19-9-1-2-12-25-19)18(13-14)21-15-5-3-6-16(21)8-4-7-15/h1-2,9-13,15-16H,3-8H2.
What are the key properties of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine?
2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 343.20 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 132510141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).