3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one

C8H14F3NO2 — CID 116593052

IUPAC3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one
SMILESCCCOCC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-4-14-5-6(13)7(2,12)8(9,10)11/h3-5,12H2,1-2H3
InChIKeyJHXFIZHMPWDXAN-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.26
Rot. Bonds5

About 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one

3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one (PubChem CID 116593052) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one
PubChem CID116593052
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one
SMILESCCCOCC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-4-14-5-6(13)7(2,12)8(9,10)11/h3-5,12H2,1-2H3
InChIKeyJHXFIZHMPWDXAN-UHFFFAOYSA-N
XLogP1.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
CID 116593074
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
1,1,1,3,3,3-hexafluoro-2-methyl-2-(propoxymethyl)propane
CID 20802182
2-amino-1,1,1-trifluoro-2,6,6-trimethylheptan-3-one
CID 116592893
2-amino-1,1,1,6,6,6-hexafluoro-2-methylhexan-3-one
CID 116593115
1-amino-3-propoxypropan-2-one
CID 116548438
2-amino-3,3,3-trifluoro-2-methyl-N-propylpropanamide
CID 79789702
2-amino-3,3,3-trifluoro-2-methyl-1-(2-propoxyphenyl)propan-1-one
CID 116592907
2-amino-3,3,3-trifluoro-2-methyl-N,N-dipropylpropanamide
CID 79791210
1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
propoxymethyl 2,2-dimethylpropanoate
CID 89008018
1-(2-ethoxyethoxy)-3,3-dimethylbutan-2-one;methane
CID 158371084

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one (CID 116593052) is 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one is CCCOCC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one?
The InChIKey is JHXFIZHMPWDXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-3-4-14-5-6(13)7(2,12)8(9,10)11/h3-5,12H2,1-2H3.
What are the key properties of 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one?
3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one has a molecular weight of 213.20 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-methyl-1-propoxybutan-2-one is sourced from PubChem (CID 116593052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).