4-(trifluoromethylamino)butan-2-one

C5H8F3NO — CID 174976366

IUPAC4-(trifluoromethylamino)butan-2-one
SMILESCC(=O)CCNC(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-4(10)2-3-9-5(6,7)8/h9H,2-3H2,1H3
InChIKeyUJOHTECHYFCMSH-UHFFFAOYSA-N
MW155.12 g/mol
LogP1.07
Rot. Bonds3

About 4-(trifluoromethylamino)butan-2-one

4-(trifluoromethylamino)butan-2-one (PubChem CID 174976366) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is 4-(trifluoromethylamino)butan-2-one.

Molecular Properties

Compound Name4-(trifluoromethylamino)butan-2-one
PubChem CID174976366
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Name4-(trifluoromethylamino)butan-2-one
SMILESCC(=O)CCNC(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-4(10)2-3-9-5(6,7)8/h9H,2-3H2,1H3
InChIKeyUJOHTECHYFCMSH-UHFFFAOYSA-N
XLogP1.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.12
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylamino)butan-2-one?
The IUPAC name of 4-(trifluoromethylamino)butan-2-one (CID 174976366) is 4-(trifluoromethylamino)butan-2-one.
What is the SMILES notation for 4-(trifluoromethylamino)butan-2-one?
The canonical SMILES for 4-(trifluoromethylamino)butan-2-one is CC(=O)CCNC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylamino)butan-2-one?
The InChIKey is UJOHTECHYFCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-4(10)2-3-9-5(6,7)8/h9H,2-3H2,1H3.
What are the key properties of 4-(trifluoromethylamino)butan-2-one?
4-(trifluoromethylamino)butan-2-one has a molecular weight of 155.12 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylamino)butan-2-one is sourced from PubChem (CID 174976366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).