4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one

C28H42FN3O — CID 176699550

IUPAC4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one
SMILESCC.CC(C)c1cc[nH]c(=O)c1.CCC(C)c1ccnc(F)c1.CCc1ccnc(CC)c1
InChIInChI=1S/C9H12FN.C9H13N.C8H11NO.C2H6/c1-3-7(2)8-4-5-11-9(10)6-8;1-3-8-5-6-10-9(4-2)7-8;1-6(2)7-3-4-9-8(10)5-7;1-2/h4-7H,3H2,1-2H3;5-7H,3-4H2,1-2H3;3-6H,1-2H3,(H,9,10);1-2H3
InChIKeyXWKANTSOWINWJZ-UHFFFAOYSA-N
MW455.66 g/mol
LogP7.47
Rot. Bonds5

About 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one

4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one (PubChem CID 176699550) has the molecular formula C28H42FN3O and a molecular weight of 455.66 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one
PubChem CID176699550
Molecular FormulaC28H42FN3O
Molecular Weight455.66 g/mol
Exact Mass455.33
IUPAC Name4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one
SMILESCC.CC(C)c1cc[nH]c(=O)c1.CCC(C)c1ccnc(F)c1.CCc1ccnc(CC)c1
InChIInChI=1S/C9H12FN.C9H13N.C8H11NO.C2H6/c1-3-7(2)8-4-5-11-9(10)6-8;1-3-8-5-6-10-9(4-2)7-8;1-6(2)7-3-4-9-8(10)5-7;1-2/h4-7H,3H2,1-2H3;5-7H,3-4H2,1-2H3;3-6H,1-2H3,(H,9,10);1-2H3
InChIKeyXWKANTSOWINWJZ-UHFFFAOYSA-N
XLogP7.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-ethyl-4-propan-2-ylpyridine;sulfanol
CID 165130756
ethane;2-ethyl-4-propan-2-ylpyridine;sulfanol
CID 165130661
(4-butan-2-yl-2-pyridinyl)methanol
CID 155375839
2-ethyl-4-(2-methylpropyl)pyridine
CID 90794113
3-(4-butan-2-yl-2-pyridinyl)-2,6-difluoropyridine
CID 58162175
4-ethyl-2-(fluoromethyl)pyridine
CID 118281380
(2-ethyl-4-pyridinyl)methanamine;hydrochloride
CID 138109972
2-[(3S)-3-(2-fluoro-4-pyridinyl)butyl]-5-propan-2-yl-1,3-oxazole
CID 126581774
2-ethyl-4-(3-methylbutan-2-yl)pyridine
CID 118301752
3-(4-propan-2-yl-2-pyridinyl)propan-1-amine
CID 115004203
4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-1H-pyridin-2-one
CID 139350433
1-butan-2-yl-3-ethylbenzene
CID 528681

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one (CID 176699550) is 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one is CC.CC(C)c1cc[nH]c(=O)c1.CCC(C)c1ccnc(F)c1.CCc1ccnc(CC)c1.
What is the InChIKey of 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one?
The InChIKey is XWKANTSOWINWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN.C9H13N.C8H11NO.C2H6/c1-3-7(2)8-4-5-11-9(10)6-8;1-3-8-5-6-10-9(4-2)7-8;1-6(2)7-3-4-9-8(10)5-7;1-2/h4-7H,3H2,1-2H3;5-7H,3-4H2,1-2H3;3-6H,1-2H3,(H,9,10);1-2H3.
What are the key properties of 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one?
4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one has a molecular weight of 455.66 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-fluoropyridine;2,4-diethylpyridine;ethane;4-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 176699550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).