ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine

C28H54FN3 — CID 169165899

IUPACethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine
SMILESCC.CC.CC.CC(C)C1(F)CCC1.CC(C)c1ccccn1.CC(C)c1cnn(C)c1
InChIInChI=1S/C8H11N.C7H13F.C7H12N2.3C2H6/c1-7(2)8-5-3-4-6-9-8;1-6(2)7(8)4-3-5-7;1-6(2)7-4-8-9(3)5-7;3*1-2/h3-7H,1-2H3;6H,3-5H2,1-2H3;4-6H,1-3H3;3*1-2H3
InChIKeyCSIYTXYPYRIWFJ-UHFFFAOYSA-N
MW451.76 g/mol
LogP9.36
Rot. Bonds3

About ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine

ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine (PubChem CID 169165899) has the molecular formula C28H54FN3 and a molecular weight of 451.76 g/mol. Its IUPAC name is ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine.

Molecular Properties

Compound Nameethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine
PubChem CID169165899
Molecular FormulaC28H54FN3
Molecular Weight451.76 g/mol
Exact Mass451.43
IUPAC Nameethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine
SMILESCC.CC.CC.CC(C)C1(F)CCC1.CC(C)c1ccccn1.CC(C)c1cnn(C)c1
InChIInChI=1S/C8H11N.C7H13F.C7H12N2.3C2H6/c1-7(2)8-5-3-4-6-9-8;1-6(2)7(8)4-3-5-7;1-6(2)7-4-8-9(3)5-7;3*1-2/h3-7H,1-2H3;6H,3-5H2,1-2H3;4-6H,1-3H3;3*1-2H3
InChIKeyCSIYTXYPYRIWFJ-UHFFFAOYSA-N
XLogP9.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine with MolForge

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Related Compounds

cumene;ethane;2-propan-2-ylpyridine
CID 160627938
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
1-methylpiperidine;2-propan-2-ylpyridine
CID 156652028
1-methyl-4-propan-2-ylpyrazole;4-propan-2-ylpyridine
CID 163486860
ethane;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159031608
bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666
cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159528038
2-(4-propan-2-ylpyrazol-1-yl)pyridine
CID 58142776
methane;1-propan-2-ylpyrazole;2-propan-2-ylpyridine;yttrium
CID 161379957
N-[(1-methylpyrazol-4-yl)-pyridin-2-ylmethyl]prop-2-enamide
CID 166428675
2-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 162046659
4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine
CID 167203174

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine?
The IUPAC name of ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine (CID 169165899) is ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine.
What is the SMILES notation for ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine?
The canonical SMILES for ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine is CC.CC.CC.CC(C)C1(F)CCC1.CC(C)c1ccccn1.CC(C)c1cnn(C)c1.
What is the InChIKey of ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine?
The InChIKey is CSIYTXYPYRIWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H13F.C7H12N2.3C2H6/c1-7(2)8-5-3-4-6-9-8;1-6(2)7(8)4-3-5-7;1-6(2)7-4-8-9(3)5-7;3*1-2/h3-7H,1-2H3;6H,3-5H2,1-2H3;4-6H,1-3H3;3*1-2H3.
What are the key properties of ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine?
ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine has a molecular weight of 451.76 g/mol, XLogP of 9.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-1-propan-2-ylcyclobutane;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyridine is sourced from PubChem (CID 169165899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).