2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane

C99H147Cl2F2N12O2S+ — CID 161131146

IUPAC2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane
SMILESC.CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1Cl.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccncc1N.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.C[n+]1ccc(C(C)(C)C)c(F)c1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C10H15FN.2C9H12ClN.C9H12FN.2C9H14N2.3C9H13N.C9H14O2.C7H11NS.CH4/c1-10(2,3)8-5-6-12(4)7-9(8)11;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-4-5-11-6-8(7)10;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6;/h5-7H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-6H,10H2,1-3H3;3*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3;1H4/q+1;;;;;;;;;;;
InChIKeyUMEYFFULPQHKID-UHFFFAOYSA-N
MW1678.32 g/mol
LogP26.86
Rot. Bonds1

About 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane

2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane (PubChem CID 161131146) has the molecular formula C99H147Cl2F2N12O2S+ and a molecular weight of 1678.32 g/mol. Its IUPAC name is 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane.

Molecular Properties

Compound Name2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane
PubChem CID161131146
Molecular FormulaC99H147Cl2F2N12O2S+
Molecular Weight1678.32 g/mol
Exact Mass1676.08
IUPAC Name2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane
SMILESC.CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1Cl.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccncc1N.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.C[n+]1ccc(C(C)(C)C)c(F)c1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C10H15FN.2C9H12ClN.C9H12FN.2C9H14N2.3C9H13N.C9H14O2.C7H11NS.CH4/c1-10(2,3)8-5-6-12(4)7-9(8)11;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-4-5-11-6-8(7)10;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6;/h5-7H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-6H,10H2,1-3H3;3*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3;1H4/q+1;;;;;;;;;;;
InChIKeyUMEYFFULPQHKID-UHFFFAOYSA-N
XLogP26.86
TPSA192.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.32
LogP ≤ 526.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
CID 157218505
2-tert-butylaniline;tert-butylbenzene;7-tert-butyl-3H-1-benzothiophen-2-one;1-tert-butyl-2-chlorobenzene;7-tert-butyl-6-chloro-3H-indole;2-tert-butyl-3-chloropyridine;4-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1H-indene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-1H-indene;1-(7-tert-butyl-3H-inden-1-yl)-N,N-dimethylmethanamine;7-tert-butyl-3H-indole;4-tert-butyl-3-propyl-1H-indene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidin-2-amine;5-tert-butyl-1,3-thiazole
CID 157438093
2-Tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidin-2-amine;5-tert-butyl-1,3-thiazole
CID 157771608
3-Chloro-2-propan-2-ylpyridine;2,4-difluoro-1-propan-2-ylbenzene;2,3-dimethylbutan-2-ol;methane;1-methoxy-2-propan-2-ylbenzene;3-methylbutan-2-one;2-methyl-5-propan-2-ylfuran;2-methyl-6-propan-2-ylpyridine;2-propan-2-ylfuran;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylthiophene;2,2,3-trimethylbutane
CID 158547740
2-Tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidin-2-amine;5-tert-butyl-1,3-thiazole;methane
CID 160440570
2-Tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
CID 160919866
3-Chloro-2-propan-2-ylpyridine;2,4-difluoro-1-propan-2-ylbenzene;2,3-dimethylbutan-2-ol;1-methoxy-2-propan-2-ylbenzene;3-methylbutan-2-one;2-methyl-5-propan-2-ylfuran;2-methyl-6-propan-2-ylpyridine;2-propan-2-ylfuran;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylthiophene;2,2,3-trimethylbutane
CID 161455750

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane?
The IUPAC name of 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane (CID 161131146) is 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane.
What is the SMILES notation for 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane?
The canonical SMILES for 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane is C.CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1Cl.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccncc1N.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.C[n+]1ccc(C(C)(C)C)c(F)c1.Cc1nccc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane?
The InChIKey is UMEYFFULPQHKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN.2C9H12ClN.C9H12FN.2C9H14N2.3C9H13N.C9H14O2.C7H11NS.CH4/c1-10(2,3)8-5-6-12(4)7-9(8)11;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-4-5-11-6-8(7)10;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6;/h5-7H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-6H,10H2,1-3H3;3*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3;1H4/q+1;;;;;;;;;;;.
What are the key properties of 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane?
2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane has a molecular weight of 1678.32 g/mol, XLogP of 26.86, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane is sourced from PubChem (CID 161131146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).