3-amino-4-bromo-1,1,1-trifluorobutan-2-one

C4H5BrF3NO — CID 19904779

IUPAC3-amino-4-bromo-1,1,1-trifluorobutan-2-one
SMILESNC(CBr)C(=O)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO/c5-1-2(9)3(10)4(6,7)8/h2H,1,9H2
InChIKeyBTPRQXMKIQGNPC-UHFFFAOYSA-N
MW219.99 g/mol
LogP0.84
Rot. Bonds2

About 3-amino-4-bromo-1,1,1-trifluorobutan-2-one

3-amino-4-bromo-1,1,1-trifluorobutan-2-one (PubChem CID 19904779) has the molecular formula C4H5BrF3NO and a molecular weight of 219.99 g/mol. Its IUPAC name is 3-amino-4-bromo-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-amino-4-bromo-1,1,1-trifluorobutan-2-one
PubChem CID19904779
Molecular FormulaC4H5BrF3NO
Molecular Weight219.99 g/mol
Exact Mass218.95
IUPAC Name3-amino-4-bromo-1,1,1-trifluorobutan-2-one
SMILESNC(CBr)C(=O)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO/c5-1-2(9)3(10)4(6,7)8/h2H,1,9H2
InChIKeyBTPRQXMKIQGNPC-UHFFFAOYSA-N
XLogP0.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.99
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-amino-4-bromo-1,1,1-trifluorobutan-2-one (CID 19904779) is 3-amino-4-bromo-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-amino-4-bromo-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-amino-4-bromo-1,1,1-trifluorobutan-2-one is NC(CBr)C(=O)C(F)(F)F.
What is the InChIKey of 3-amino-4-bromo-1,1,1-trifluorobutan-2-one?
The InChIKey is BTPRQXMKIQGNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF3NO/c5-1-2(9)3(10)4(6,7)8/h2H,1,9H2.
What are the key properties of 3-amino-4-bromo-1,1,1-trifluorobutan-2-one?
3-amino-4-bromo-1,1,1-trifluorobutan-2-one has a molecular weight of 219.99 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 19904779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).