5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene

C56H70Cl3F11N2O3 — CID 161236534

IUPAC5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(Cl)cc(OC(F)(F)F)c1.CC(C)(C)c1cnc(OCC(F)(F)C(F)F)c(Cl)c1.CC(C)c1cc(F)cc(C(F)(F)F)c1.CCOc1ncc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C12H14ClF4NO.C12H18.C11H12ClF3O.C11H16ClNO.C10H10F4/c1-11(2,3)7-4-8(13)9(18-5-7)19-6-12(16,17)10(14)15;1-9-6-7-11(8-10(9)2)12(3,4)5;1-10(2,3)7-4-8(12)6-9(5-7)16-11(13,14)15;1-5-14-10-9(12)6-8(7-13-10)11(2,3)4;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7/h4-5,10H,6H2,1-3H3;6-8H,1-5H3;4-6H,1-3H3;6-7H,5H2,1-4H3;3-6H,1-2H3
InChIKeyUZLCGULWDYRXGC-UHFFFAOYSA-N
MW1134.52 g/mol
LogP19.85
Rot. Bonds8

About 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene

5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene (PubChem CID 161236534) has the molecular formula C56H70Cl3F11N2O3 and a molecular weight of 1134.52 g/mol. Its IUPAC name is 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene
PubChem CID161236534
Molecular FormulaC56H70Cl3F11N2O3
Molecular Weight1134.52 g/mol
Exact Mass1132.43
IUPAC Name5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(Cl)cc(OC(F)(F)F)c1.CC(C)(C)c1cnc(OCC(F)(F)C(F)F)c(Cl)c1.CC(C)c1cc(F)cc(C(F)(F)F)c1.CCOc1ncc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C12H14ClF4NO.C12H18.C11H12ClF3O.C11H16ClNO.C10H10F4/c1-11(2,3)7-4-8(13)9(18-5-7)19-6-12(16,17)10(14)15;1-9-6-7-11(8-10(9)2)12(3,4)5;1-10(2,3)7-4-8(12)6-9(5-7)16-11(13,14)15;1-5-14-10-9(12)6-8(7-13-10)11(2,3)4;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7/h4-5,10H,6H2,1-3H3;6-8H,1-5H3;4-6H,1-3H3;6-7H,5H2,1-4H3;3-6H,1-2H3
InChIKeyUZLCGULWDYRXGC-UHFFFAOYSA-N
XLogP19.85
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.52
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene?
The IUPAC name of 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene (CID 161236534) is 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene?
The canonical SMILES for 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene is CC(C)(C)c1cc(Cl)cc(OC(F)(F)F)c1.CC(C)(C)c1cnc(OCC(F)(F)C(F)F)c(Cl)c1.CC(C)c1cc(F)cc(C(F)(F)F)c1.CCOc1ncc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene?
The InChIKey is UZLCGULWDYRXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4NO.C12H18.C11H12ClF3O.C11H16ClNO.C10H10F4/c1-11(2,3)7-4-8(13)9(18-5-7)19-6-12(16,17)10(14)15;1-9-6-7-11(8-10(9)2)12(3,4)5;1-10(2,3)7-4-8(12)6-9(5-7)16-11(13,14)15;1-5-14-10-9(12)6-8(7-13-10)11(2,3)4;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7/h4-5,10H,6H2,1-3H3;6-8H,1-5H3;4-6H,1-3H3;6-7H,5H2,1-4H3;3-6H,1-2H3.
What are the key properties of 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene?
5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene has a molecular weight of 1134.52 g/mol, XLogP of 19.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 161236534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).