butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene

C33H54F8N2O2 — CID 162090368

IUPACbutan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene
SMILESC/C=C(\C)C(F)(F)F.C/C=C(\C)F.CCC(C)(F)F.CCC(C)=C(F)F.CCC(C)=O.Cc1ccoc1C.Cc1cn[nH]c1C
InChIInChI=1S/C6H8O.C5H7F3.C5H8F2.C5H8N2.C4H8F2.C4H7F.C4H8O/c1-5-3-4-7-6(5)2;1-3-4(2)5(6,7)8;1-3-4(2)5(6)7;1-4-3-6-7-5(4)2;1-3-4(2,5)6;2*1-3-4(2)5/h3-4H,1-2H3;3H,1-2H3;3H2,1-2H3;3H,1-2H3,(H,6,7);3H2,1-2H3;3H,1-2H3;3H2,1-2H3/b;4-3+;;;;4-3+;
InChIKeyZDNGTPPWJSXASM-POMCHYFVSA-N
MW662.79 g/mol
LogP12.92
Rot. Bonds3

About butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene

butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 162090368) has the molecular formula C33H54F8N2O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Namebutan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID162090368
Molecular FormulaC33H54F8N2O2
Molecular Weight662.79 g/mol
Exact Mass662.41
IUPAC Namebutan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene
SMILESC/C=C(\C)C(F)(F)F.C/C=C(\C)F.CCC(C)(F)F.CCC(C)=C(F)F.CCC(C)=O.Cc1ccoc1C.Cc1cn[nH]c1C
InChIInChI=1S/C6H8O.C5H7F3.C5H8F2.C5H8N2.C4H8F2.C4H7F.C4H8O/c1-5-3-4-7-6(5)2;1-3-4(2)5(6,7)8;1-3-4(2)5(6)7;1-4-3-6-7-5(4)2;1-3-4(2,5)6;2*1-3-4(2)5/h3-4H,1-2H3;3H,1-2H3;3H2,1-2H3;3H,1-2H3,(H,6,7);3H2,1-2H3;3H,1-2H3;3H2,1-2H3/b;4-3+;;;;4-3+;
InChIKeyZDNGTPPWJSXASM-POMCHYFVSA-N
XLogP12.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene (CID 162090368) is butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene is C/C=C(\C)C(F)(F)F.C/C=C(\C)F.CCC(C)(F)F.CCC(C)=C(F)F.CCC(C)=O.Cc1ccoc1C.Cc1cn[nH]c1C.
What is the InChIKey of butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is ZDNGTPPWJSXASM-POMCHYFVSA-N. The full InChI is InChI=1S/C6H8O.C5H7F3.C5H8F2.C5H8N2.C4H8F2.C4H7F.C4H8O/c1-5-3-4-7-6(5)2;1-3-4(2)5(6,7)8;1-3-4(2)5(6)7;1-4-3-6-7-5(4)2;1-3-4(2,5)6;2*1-3-4(2)5/h3-4H,1-2H3;3H,1-2H3;3H2,1-2H3;3H,1-2H3,(H,6,7);3H2,1-2H3;3H,1-2H3;3H2,1-2H3/b;4-3+;;;;4-3+;.
What are the key properties of butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 662.79 g/mol, XLogP of 12.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2,2-difluorobutane;1,1-difluoro-2-methylbut-1-ene;2,3-dimethylfuran;4,5-dimethyl-1H-pyrazole;(E)-2-fluorobut-2-ene;(E)-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 162090368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).