2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine

C97H133ClF9N13O5 — CID 157453987

IUPAC2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
SMILESC.CC(C)(C)c1ccc(Cl)cn1.CC(C)c1ccc(C(C)O)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1cccc(C(F)(F)F)n1.CC(C)c1ccccn1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.CCOC(=O)c1ccc(C(C)C)nc1.COc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)o1.Cc1ccnc(C(C)C)n1
InChIInChI=1S/C11H15NO2.C10H15NO.C9H12ClN.2C9H10F3N.C9H13NO.C8H9F3N2.C8H12N2.C8H11N.C8H12O.C7H10N2.CH4/c1-4-14-11(13)9-5-6-10(8(2)3)12-7-9;1-7(2)10-5-4-9(6-11-10)8(3)12;1-9(2,3)8-5-4-7(10)6-11-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-7(2)9-5-4-8(11-3)6-10-9;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;1-6(2)7-8-4-3-5-9-7;/h5-8H,4H2,1-3H3;4-8,12H,1-3H3;4-6H,1-3H3;2*3-6H,1-2H3;4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4
InChIKeyBTDBZDDFNHSPJV-UHFFFAOYSA-N
MW1767.65 g/mol
LogP28.01
Rot. Bonds14

About 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine

2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 157453987) has the molecular formula C97H133ClF9N13O5 and a molecular weight of 1767.65 g/mol. Its IUPAC name is 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
PubChem CID157453987
Molecular FormulaC97H133ClF9N13O5
Molecular Weight1767.65 g/mol
Exact Mass1766.01
IUPAC Name2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
SMILESC.CC(C)(C)c1ccc(Cl)cn1.CC(C)c1ccc(C(C)O)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1cccc(C(F)(F)F)n1.CC(C)c1ccccn1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.CCOC(=O)c1ccc(C(C)C)nc1.COc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)o1.Cc1ccnc(C(C)C)n1
InChIInChI=1S/C11H15NO2.C10H15NO.C9H12ClN.2C9H10F3N.C9H13NO.C8H9F3N2.C8H12N2.C8H11N.C8H12O.C7H10N2.CH4/c1-4-14-11(13)9-5-6-10(8(2)3)12-7-9;1-7(2)10-5-4-9(6-11-10)8(3)12;1-9(2,3)8-5-4-7(10)6-11-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-7(2)9-5-4-8(11-3)6-10-9;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;1-6(2)7-8-4-3-5-9-7;/h5-8H,4H2,1-3H3;4-8,12H,1-3H3;4-6H,1-3H3;2*3-6H,1-2H3;4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4
InChIKeyBTDBZDDFNHSPJV-UHFFFAOYSA-N
XLogP28.01
TPSA236.47 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms125
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.65
LogP ≤ 528.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine (CID 157453987) is 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine is C.CC(C)(C)c1ccc(Cl)cn1.CC(C)c1ccc(C(C)O)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1cccc(C(F)(F)F)n1.CC(C)c1ccccn1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.CCOC(=O)c1ccc(C(C)C)nc1.COc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)o1.Cc1ccnc(C(C)C)n1.
What is the InChIKey of 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is BTDBZDDFNHSPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C10H15NO.C9H12ClN.2C9H10F3N.C9H13NO.C8H9F3N2.C8H12N2.C8H11N.C8H12O.C7H10N2.CH4/c1-4-14-11(13)9-5-6-10(8(2)3)12-7-9;1-7(2)10-5-4-9(6-11-10)8(3)12;1-9(2,3)8-5-4-7(10)6-11-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-7(2)9-5-4-8(11-3)6-10-9;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;1-6(2)7-8-4-3-5-9-7;/h5-8H,4H2,1-3H3;4-8,12H,1-3H3;4-6H,1-3H3;2*3-6H,1-2H3;4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4.
What are the key properties of 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 1767.65 g/mol, XLogP of 28.01, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloropyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;methane;5-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-ylpyrimidine;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157453987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).