2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine

C64H80Cl3F7N4O5 — CID 167640179

IUPAC2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine
SMILESCc1cc(Cl)c(C)c(CC2CCCOC2)c1.Cc1cc(Cl)cc(OC2CCN(C)C2)c1.Cc1cc(Cl)cc(OCC2CCN(C)C2)c1.Cc1cc(F)cc(OC(F)(F)F)c1.Cc1cc(OC(F)(F)F)ccn1.Cc1ccc(C(C)(C)C)nc1
InChIInChI=1S/C14H19ClO.C13H18ClNO.C12H16ClNO.C10H15N.C8H6F4O.C7H6F3NO/c1-10-6-13(11(2)14(15)7-10)8-12-4-3-5-16-9-12;1-10-5-12(14)7-13(6-10)16-9-11-3-4-15(2)8-11;1-9-5-10(13)7-12(6-9)15-11-3-4-14(2)8-11;1-8-5-6-9(11-7-8)10(2,3)4;1-5-2-6(9)4-7(3-5)13-8(10,11)12;1-5-4-6(2-3-11-5)12-7(8,9)10/h6-7,12H,3-5,8-9H2,1-2H3;5-7,11H,3-4,8-9H2,1-2H3;5-7,11H,3-4,8H2,1-2H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3
InChIKeyPBEZGJSJQRVYTP-UHFFFAOYSA-N
MW1224.71 g/mol
LogP17.65
Rot. Bonds9

About 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine

2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine (PubChem CID 167640179) has the molecular formula C64H80Cl3F7N4O5 and a molecular weight of 1224.71 g/mol. Its IUPAC name is 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine
PubChem CID167640179
Molecular FormulaC64H80Cl3F7N4O5
Molecular Weight1224.71 g/mol
Exact Mass1222.51
IUPAC Name2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine
SMILESCc1cc(Cl)c(C)c(CC2CCCOC2)c1.Cc1cc(Cl)cc(OC2CCN(C)C2)c1.Cc1cc(Cl)cc(OCC2CCN(C)C2)c1.Cc1cc(F)cc(OC(F)(F)F)c1.Cc1cc(OC(F)(F)F)ccn1.Cc1ccc(C(C)(C)C)nc1
InChIInChI=1S/C14H19ClO.C13H18ClNO.C12H16ClNO.C10H15N.C8H6F4O.C7H6F3NO/c1-10-6-13(11(2)14(15)7-10)8-12-4-3-5-16-9-12;1-10-5-12(14)7-13(6-10)16-9-11-3-4-15(2)8-11;1-9-5-10(13)7-12(6-9)15-11-3-4-14(2)8-11;1-8-5-6-9(11-7-8)10(2,3)4;1-5-2-6(9)4-7(3-5)13-8(10,11)12;1-5-4-6(2-3-11-5)12-7(8,9)10/h6-7,12H,3-5,8-9H2,1-2H3;5-7,11H,3-4,8-9H2,1-2H3;5-7,11H,3-4,8H2,1-2H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3
InChIKeyPBEZGJSJQRVYTP-UHFFFAOYSA-N
XLogP17.65
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.71
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine?
The IUPAC name of 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine (CID 167640179) is 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine.
What is the SMILES notation for 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine?
The canonical SMILES for 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine is Cc1cc(Cl)c(C)c(CC2CCCOC2)c1.Cc1cc(Cl)cc(OC2CCN(C)C2)c1.Cc1cc(Cl)cc(OCC2CCN(C)C2)c1.Cc1cc(F)cc(OC(F)(F)F)c1.Cc1cc(OC(F)(F)F)ccn1.Cc1ccc(C(C)(C)C)nc1.
What is the InChIKey of 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine?
The InChIKey is PBEZGJSJQRVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO.C13H18ClNO.C12H16ClNO.C10H15N.C8H6F4O.C7H6F3NO/c1-10-6-13(11(2)14(15)7-10)8-12-4-3-5-16-9-12;1-10-5-12(14)7-13(6-10)16-9-11-3-4-15(2)8-11;1-9-5-10(13)7-12(6-9)15-11-3-4-14(2)8-11;1-8-5-6-9(11-7-8)10(2,3)4;1-5-2-6(9)4-7(3-5)13-8(10,11)12;1-5-4-6(2-3-11-5)12-7(8,9)10/h6-7,12H,3-5,8-9H2,1-2H3;5-7,11H,3-4,8-9H2,1-2H3;5-7,11H,3-4,8H2,1-2H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3.
What are the key properties of 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine?
2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine has a molecular weight of 1224.71 g/mol, XLogP of 17.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylpyridine;3-[(3-chloro-2,5-dimethylphenyl)methyl]oxane;3-[(3-chloro-5-methylphenoxy)methyl]-1-methylpyrrolidine;3-(3-chloro-5-methylphenoxy)-1-methylpyrrolidine;1-fluoro-3-methyl-5-(trifluoromethoxy)benzene;2-methyl-4-(trifluoromethoxy)pyridine is sourced from PubChem (CID 167640179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).