2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine

C24H18BClF6N2O2 — CID 159343495

IUPAC2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2ccccc2)nc1.FC(F)(F)c1ccc(Cl)nc1.OB(O)c1ccccc1
InChIInChI=1S/C12H8F3N.C6H7BO2.C6H3ClF3N/c13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-2-1-4(3-11-5)6(8,9)10/h1-8H;1-5,8-9H;1-3H
InChIKeyLGKSCJQGMVHRPX-UHFFFAOYSA-N
MW526.67 g/mol
LogP5.89
Rot. Bonds2

About 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine

2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine (PubChem CID 159343495) has the molecular formula C24H18BClF6N2O2 and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine
PubChem CID159343495
Molecular FormulaC24H18BClF6N2O2
Molecular Weight526.67 g/mol
Exact Mass526.11
IUPAC Name2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2ccccc2)nc1.FC(F)(F)c1ccc(Cl)nc1.OB(O)c1ccccc1
InChIInChI=1S/C12H8F3N.C6H7BO2.C6H3ClF3N/c13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-2-1-4(3-11-5)6(8,9)10/h1-8H;1-5,8-9H;1-3H
InChIKeyLGKSCJQGMVHRPX-UHFFFAOYSA-N
XLogP5.89
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
2-(2-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829616
2-(3-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829709
2-(1-Benzylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155523802
4'-(4-Chlorophenyl)-2,2':6',2''-terpyridine
CID 10871645
Cycliramine
CID 22017
exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248789
1-[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 56672516
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
2-Chloro-3-[2-[2-(2-chlorophenyl)-3-pyridinyl]-1-pyridin-3-ylethyl]pyridine
CID 137657930
2-[(Z)-2-(2-Chloro-phenyl)-1-phenyl-vinyl]-pyridine
CID 5988505
4-[(4-Chlorophenyl)methyl]-2-(difluoromethyl)pyridine
CID 168276985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine (CID 159343495) is 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2ccccc2)nc1.FC(F)(F)c1ccc(Cl)nc1.OB(O)c1ccccc1.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine?
The InChIKey is LGKSCJQGMVHRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N.C6H7BO2.C6H3ClF3N/c13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-2-1-4(3-11-5)6(8,9)10/h1-8H;1-5,8-9H;1-3H.
What are the key properties of 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine?
2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine has a molecular weight of 526.67 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159343495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).