1,1,1-trifluoro-4-methoxybutan-2-one

C5H7F3O2 — CID 62962965

IUPAC1,1,1-trifluoro-4-methoxybutan-2-one
SMILESCOCCC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-10-3-2-4(9)5(6,7)8/h2-3H2,1H3
InChIKeyOQZBRCSXDQJKHL-UHFFFAOYSA-N
MW156.10 g/mol
LogP1.15
Rot. Bonds3

About 1,1,1-trifluoro-4-methoxybutan-2-one

1,1,1-trifluoro-4-methoxybutan-2-one (PubChem CID 62962965) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxybutan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxybutan-2-one
PubChem CID62962965
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Name1,1,1-trifluoro-4-methoxybutan-2-one
SMILESCOCCC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-10-3-2-4(9)5(6,7)8/h2-3H2,1H3
InChIKeyOQZBRCSXDQJKHL-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543720
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
3-methoxypropanoic acid;yttrium
CID 87432975
5,5,5-trifluoro-4-oxopentanoic acid
CID 20543330
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
2-methoxyethoxymethanol
CID 18720532
calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
(Z)-1,1,1-trifluorohept-5-en-2-one
CID 145337030

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxybutan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methoxybutan-2-one (CID 62962965) is 1,1,1-trifluoro-4-methoxybutan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxybutan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methoxybutan-2-one is COCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxybutan-2-one?
The InChIKey is OQZBRCSXDQJKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2/c1-10-3-2-4(9)5(6,7)8/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methoxybutan-2-one?
1,1,1-trifluoro-4-methoxybutan-2-one has a molecular weight of 156.10 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxybutan-2-one is sourced from PubChem (CID 62962965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).