2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene

C54H54Cl3F5N2O — CID 158586303

IUPAC2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene
SMILESCC(C)(C)c1cccc(-c2c(F)cc(F)cc2Cl)n1.CC(C)(C)c1nc(Cl)ccc1F.CC(C)c1cccc(-c2c(F)cc(F)cc2Cl)c1.CC(C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H14ClF2N.C15H13ClF2.C15H16O.C9H11ClFN/c1-15(2,3)13-6-4-5-12(19-13)14-10(16)7-9(17)8-11(14)18;1-9(2)10-4-3-5-11(6-10)15-13(16)7-12(17)8-14(15)18;1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;1-9(2,3)8-6(11)4-5-7(10)12-8/h4-8H,1-3H3;3-9H,1-2H3;3-12H,1-2H3;4-5H,1-3H3
InChIKeyHTWFSSHWJLOIKZ-UHFFFAOYSA-N
MW948.39 g/mol
LogP18.16
Rot. Bonds6

About 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene

2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene (PubChem CID 158586303) has the molecular formula C54H54Cl3F5N2O and a molecular weight of 948.39 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene.

Molecular Properties

Compound Name2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene
PubChem CID158586303
Molecular FormulaC54H54Cl3F5N2O
Molecular Weight948.39 g/mol
Exact Mass946.32
IUPAC Name2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene
SMILESCC(C)(C)c1cccc(-c2c(F)cc(F)cc2Cl)n1.CC(C)(C)c1nc(Cl)ccc1F.CC(C)c1cccc(-c2c(F)cc(F)cc2Cl)c1.CC(C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H14ClF2N.C15H13ClF2.C15H16O.C9H11ClFN/c1-15(2,3)13-6-4-5-12(19-13)14-10(16)7-9(17)8-11(14)18;1-9(2)10-4-3-5-11(6-10)15-13(16)7-12(17)8-14(15)18;1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;1-9(2,3)8-6(11)4-5-7(10)12-8/h4-8H,1-3H3;3-9H,1-2H3;3-12H,1-2H3;4-5H,1-3H3
InChIKeyHTWFSSHWJLOIKZ-UHFFFAOYSA-N
XLogP18.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.39
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene?
The IUPAC name of 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene (CID 158586303) is 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene.
What is the SMILES notation for 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene?
The canonical SMILES for 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene is CC(C)(C)c1cccc(-c2c(F)cc(F)cc2Cl)n1.CC(C)(C)c1nc(Cl)ccc1F.CC(C)c1cccc(-c2c(F)cc(F)cc2Cl)c1.CC(C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene?
The InChIKey is HTWFSSHWJLOIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N.C15H13ClF2.C15H16O.C9H11ClFN/c1-15(2,3)13-6-4-5-12(19-13)14-10(16)7-9(17)8-11(14)18;1-9(2)10-4-3-5-11(6-10)15-13(16)7-12(17)8-14(15)18;1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;1-9(2,3)8-6(11)4-5-7(10)12-8/h4-8H,1-3H3;3-9H,1-2H3;3-12H,1-2H3;4-5H,1-3H3.
What are the key properties of 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene?
2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene has a molecular weight of 948.39 g/mol, XLogP of 18.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-chloro-4,6-difluorophenyl)pyridine;2-tert-butyl-6-chloro-3-fluoropyridine;1-chloro-3,5-difluoro-2-(3-propan-2-ylphenyl)benzene;1-phenoxy-3-propan-2-ylbenzene is sourced from PubChem (CID 158586303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).