2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine

C19H20BF2N — CID 177461660

IUPAC2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine
SMILESFc1cc(F)c(-c2ccccn2)c(B2C3CCCC2CCC3)c1
InChIInChI=1S/C19H20BF2N/c21-15-11-16(20-13-5-3-6-14(20)8-4-7-13)19(17(22)12-15)18-9-1-2-10-23-18/h1-2,9-14H,3-8H2
InChIKeyPKKIVLFYDJFZAC-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.84
Rot. Bonds2

About 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine

2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine (PubChem CID 177461660) has the molecular formula C19H20BF2N and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine.

Molecular Properties

Compound Name2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine
PubChem CID177461660
Molecular FormulaC19H20BF2N
Molecular Weight311.18 g/mol
Exact Mass311.17
IUPAC Name2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine
SMILESFc1cc(F)c(-c2ccccn2)c(B2C3CCCC2CCC3)c1
InChIInChI=1S/C19H20BF2N/c21-15-11-16(20-13-5-3-6-14(20)8-4-7-13)19(17(22)12-15)18-9-1-2-10-23-18/h1-2,9-14H,3-8H2
InChIKeyPKKIVLFYDJFZAC-UHFFFAOYSA-N
XLogP4.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.84
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-(trifluoromethyl)phenyl]pyridine
CID 132510141
2-[2,4-difluoro-6-(3-methylpentan-3-yl)phenyl]pyridine
CID 123377285
5,7-difluoro-2-pyridin-2-yl-2,3-dihydro-1H-indole
CID 3637452
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056
2-(2,4-difluorophenyl)pyridine;trichloroiridium
CID 174879451
2-[(2R)-1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl]pyridine
CID 29084179
2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine
CID 177386814
2-[2,6-dicyclohexyl-4-(trifluoromethyl)phenyl]pyridine
CID 134842932
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076855
3-(chloromethyl)-5,7-difluoro-2-pyridin-2-ylquinoline
CID 90905440
4-(2,4-difluorophenyl)-2-pyridin-2-ylpyridine
CID 102085632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine?
The IUPAC name of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine (CID 177461660) is 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine.
What is the SMILES notation for 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine?
The canonical SMILES for 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine is Fc1cc(F)c(-c2ccccn2)c(B2C3CCCC2CCC3)c1.
What is the InChIKey of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine?
The InChIKey is PKKIVLFYDJFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF2N/c21-15-11-16(20-13-5-3-6-14(20)8-4-7-13)19(17(22)12-15)18-9-1-2-10-23-18/h1-2,9-14H,3-8H2.
What are the key properties of 2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine?
2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)-4,6-difluorophenyl]pyridine has a molecular weight of 311.18 g/mol, XLogP of 4.84, 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)-4,6-difluorophenyl]pyridine is sourced from PubChem (CID 177461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).