2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane

C51H77F2N7S — CID 159384409

IUPAC2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane
SMILESC.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccc(F)cn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1
InChIInChI=1S/2C9H12FN.C9H13N.C8H12N2.C8H13N.C7H11NS.CH4/c1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;/h2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3;1H4
InChIKeyLLHVLXXQBDEVNM-UHFFFAOYSA-N
MW858.29 g/mol
LogP14.66
Rot. Bonds

About 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane

2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane (PubChem CID 159384409) has the molecular formula C51H77F2N7S and a molecular weight of 858.29 g/mol. Its IUPAC name is 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane.

Molecular Properties

Compound Name2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane
PubChem CID159384409
Molecular FormulaC51H77F2N7S
Molecular Weight858.29 g/mol
Exact Mass857.59
IUPAC Name2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane
SMILESC.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccc(F)cn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1
InChIInChI=1S/2C9H12FN.C9H13N.C8H12N2.C8H13N.C7H11NS.CH4/c1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;/h2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3;1H4
InChIKeyLLHVLXXQBDEVNM-UHFFFAOYSA-N
XLogP14.66
TPSA89.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.29
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole
CID 161073560
2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butyl-1,3-thiazole
CID 157287344
benzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane
CID 158377801
2-tert-butyl-4-chloropyridine;2-tert-butyl-6-chloro-4-(trifluoromethyl)pyridine;2-tert-butyl-3,5-difluoropyridine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;1-tert-butylisoquinoline;2-tert-butyl-3-methylpyridine;bis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyridine;1-(2-tert-butyl-3-pyridinyl)ethanol;1-(2-tert-butyl-3-pyridinyl)ethanone;2-tert-butylpyrimidine;4-tert-butylquinazoline;2-tert-butyl-1,3-thiazole;2-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;methane
CID 161030070
tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane
CID 159202689
2-tert-butylpyridine;ethane;methane
CID 143332153
tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane
CID 164964212
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CID 83126041
bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane
CID 158321233
(2S)-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)propan-2-amine
CID 10489998
2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3,5-triazine;methane
CID 162129146
1-tert-butylimidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;1-tert-butylpyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;ethane
CID 158307384

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane?
The IUPAC name of 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane (CID 159384409) is 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane.
What is the SMILES notation for 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane?
The canonical SMILES for 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane is C.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccc(F)cn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.
What is the InChIKey of 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane?
The InChIKey is LLHVLXXQBDEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12FN.C9H13N.C8H12N2.C8H13N.C7H11NS.CH4/c1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;/h2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3;1H4.
What are the key properties of 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane?
2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane has a molecular weight of 858.29 g/mol, XLogP of 14.66, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane is sourced from PubChem (CID 159384409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).