1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane

C13H24F4O2 — CID 91236008

IUPAC1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane
SMILESC=CC(=O)COC(C)CC.CCCC(F)(F)F.CF
InChIInChI=1S/C8H14O2.C4H7F3.CH3F/c1-4-7(3)10-6-8(9)5-2;1-2-3-4(5,6)7;1-2/h5,7H,2,4,6H2,1,3H3;2-3H2,1H3;1H3
InChIKeyWRFJFUXIWWAJFE-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.49
Rot. Bonds6

About 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane

1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane (PubChem CID 91236008) has the molecular formula C13H24F4O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane.

Molecular Properties

Compound Name1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane
PubChem CID91236008
Molecular FormulaC13H24F4O2
Molecular Weight288.32 g/mol
Exact Mass288.17
IUPAC Name1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane
SMILESC=CC(=O)COC(C)CC.CCCC(F)(F)F.CF
InChIInChI=1S/C8H14O2.C4H7F3.CH3F/c1-4-7(3)10-6-8(9)5-2;1-2-3-4(5,6)7;1-2/h5,7H,2,4,6H2,1,3H3;2-3H2,1H3;1H3
InChIKeyWRFJFUXIWWAJFE-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-Fluoroethoxy)but-3-en-2-one
CID 57676253
1-Ethoxy-4,4-difluorobut-3-en-2-one
CID 87422469
1-(1,1,2-Trifluoroethoxy)but-3-en-2-one
CID 89187449
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;1,1,1,2-tetrafluoroethane
CID 91359357
Fluoroethane;fluoromethane;1-(fluoromethoxy)but-3-en-2-one;1,1,1,2-tetrafluoroethane
CID 91439209
4-(2,2,4,4-Tetrafluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482928
(4S)-4-(2,2,3,3-tetrafluoropropoxy)pent-1-en-3-one
CID 167252091
1-Ethoxy-1,1,4-trifluorobut-3-en-2-one
CID 175207558
1-(2,2,2-Trifluoroethoxy)but-3-en-2-one
CID 103214206
1-(2,2,3,3-Tetrafluoropropoxy)but-3-en-2-one
CID 103473719
1-[3-(1,1-Difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one
CID 162215109
1-Butan-2-yloxybut-3-en-2-one
CID 21020566

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane?
The IUPAC name of 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane (CID 91236008) is 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane.
What is the SMILES notation for 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane?
The canonical SMILES for 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane is C=CC(=O)COC(C)CC.CCCC(F)(F)F.CF.
What is the InChIKey of 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane?
The InChIKey is WRFJFUXIWWAJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H7F3.CH3F/c1-4-7(3)10-6-8(9)5-2;1-2-3-4(5,6)7;1-2/h5,7H,2,4,6H2,1,3H3;2-3H2,1H3;1H3.
What are the key properties of 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane?
1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane has a molecular weight of 288.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane is sourced from PubChem (CID 91236008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).