3-amino-4,4,4-trifluoro-3-methylbutan-2-one

C5H8F3NO — CID 116592865

IUPAC3-amino-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(10)4(2,9)5(6,7)8/h9H2,1-2H3
InChIKeyDZGVABYCOSBFTI-UHFFFAOYSA-N
MW155.12 g/mol
LogP0.86
Rot. Bonds1

About 3-amino-4,4,4-trifluoro-3-methylbutan-2-one

3-amino-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 116592865) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID116592865
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Name3-amino-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(10)4(2,9)5(6,7)8/h9H2,1-2H3
InChIKeyDZGVABYCOSBFTI-UHFFFAOYSA-N
XLogP0.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.12
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-3-methylbutan-2-one
CID 4913006
Isopropyltrifluoro acetamide
CID 59446294
4-Amino-1,1,1-trifluoro-4-methylpentan-3-one
CID 54176576
4-Amino-1,1,1,5-tetrafluoro-4-(fluoromethyl)pentan-3-one
CID 54343595
3-Amino-3-ethyl-1,1,1-trifluoropentan-2-one
CID 89045010
3-Amino-1,1,1-trifluoro-3-methylpentan-2-one
CID 151791825
(3S)-3-amino-4,4-difluoro-3-methylpentan-2-one
CID 169983881
(3R)-3-amino-4,4,4-trifluoro-3-methylbutan-2-one
CID 176155035
4-Amino-1,1,1,2,2-pentafluoro-4-methylpentan-3-one
CID 10330571
4,4,4-Trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one
CID 23235955
2-Amino-1,1,1-trifluoro-2,4-dimethylpentan-3-one
CID 116592863
2-Amino-1,1,1-trifluoro-2-methylpentan-3-one
CID 116592880

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-methylbutan-2-one (CID 116592865) is 3-amino-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-methylbutan-2-one is CC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is DZGVABYCOSBFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-3(10)4(2,9)5(6,7)8/h9H2,1-2H3.
What are the key properties of 3-amino-4,4,4-trifluoro-3-methylbutan-2-one?
3-amino-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 155.12 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 116592865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).