butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane

C127H227F8N19O6S — CID 162069186

About butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane

butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane (PubChem CID 162069186) has the molecular formula C127H227F8N19O6S and a molecular weight of 2300.39 g/mol. Its IUPAC name is butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane
• PubChem CID: 162069186
• Molecular Formula: C127H227F8N19O6S
• Molecular Weight: 2300.39 g/mol
• Exact Mass: 2298.76
• IUPAC Name: butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane
• SMILES: C=S(C)(=O)CCC.CC.CC1CCOCC1.CCC(F)(F)F.CCC1(C)COC1.CCC1CC1.CCC1CCCC1.CCCC.CCCC(C)=O.CCCC(F)(F)F.CCCN1CC(F)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCn1cccn1.CCCn1ccnc1.CCc1ccccn1.CCc1cccnc1.CCc1ccncc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1.CCc1cocn1
• InChI: InChI=1S/C7H13NO.3C7H9N.C7H15N.C7H14.C6H11F2N.4C6H10N2.2C6H12O.2C5H8N2.C5H7NO.C5H12OS.C5H10O.C5H10.C4H7F3.C4H10.C3H5F3.C2H6/c1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7;1-2-3-9-4-6(7,8)5-9;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-2-5-8-6-3-4-7-8;1-2-4-8-5-3-7-6-8;1-6-2-4-7-5-3-6;1-3-6(2)4-7-5-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-2-5-3-7-4-6-5;1-4-5-7(2,3)6;1-3-4-5(2)6;1-2-5-3-4-5;1-2-3-4(5,6)7;1-3-4-2;1-2-3(4,5)6;1-2/h2-6H2,1H3;3*3-6H,2H2,1H3;2-7H2,1H3;7H,2-6H2,1H3;2-5H2,1H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;3,5-6H,2,4H2,1H3;6H,2-5H2,1H3;3-5H2,1-2H3;2*3-4H,2H2,1H3,(H,6,7);3-4H,2H2,1H3;2,4-5H2,1,3H3;3-4H2,1-2H3;5H,2-4H2,1H3;2-3H2,1H3;3-4H2,1-2H3;2H2,1H3;1-2H3
• InChIKey: ZAVREHOBJPFLMR-UHFFFAOYSA-N
• XLogP: 33.04
• TPSA: 272.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.39
LogP ≤ 5	33.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane?

The IUPAC name of butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane (CID 162069186) is butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane.

What is the SMILES notation for butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane?

The canonical SMILES for butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane is C=S(C)(=O)CCC.CC.CC1CCOCC1.CCC(F)(F)F.CCC1(C)COC1.CCC1CC1.CCC1CCCC1.CCCC.CCCC(C)=O.CCCC(F)(F)F.CCCN1CC(F)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCn1cccn1.CCCn1ccnc1.CCc1ccccn1.CCc1cccnc1.CCc1ccncc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1.CCc1cocn1.

What is the InChIKey of butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane?

The InChIKey is ZAVREHOBJPFLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.3C7H9N.C7H15N.C7H14.C6H11F2N.4C6H10N2.2C6H12O.2C5H8N2.C5H7NO.C5H12OS.C5H10O.C5H10.C4H7F3.C4H10.C3H5F3.C2H6/c1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7;1-2-3-9-4-6(7,8)5-9;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-2-5-8-6-3-4-7-8;1-2-4-8-5-3-7-6-8;1-6-2-4-7-5-3-6;1-3-6(2)4-7-5-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-2-5-3-7-4-6-5;1-4-5-7(2,3)6;1-3-4-5(2)6;1-2-5-3-4-5;1-2-3-4(5,6)7;1-3-4-2;1-2-3(4,5)6;1-2/h2-6H2,1H3;3*3-6H,2H2,1H3;2-7H2,1H3;7H,2-6H2,1H3;2-5H2,1H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;3,5-6H,2,4H2,1H3;6H,2-5H2,1H3;3-5H2,1-2H3;2*3-4H,2H2,1H3,(H,6,7);3-4H,2H2,1H3;2,4-5H2,1,3H3;3-4H2,1-2H3;5H,2-4H2,1H3;2-3H2,1H3;3-4H2,1-2H3;2H2,1H3;1-2H3.

What are the key properties of butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane?

butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane has a molecular weight of 2300.39 g/mol, XLogP of 33.04, 27 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3,3-difluoro-1-propylazetidine;ethane;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;3-ethyl-3-methyloxetane;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;pentan-2-one;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluorobutane;1,1,1-trifluoropropane is sourced from PubChem (CID 162069186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).