3-amino-1-bromo-5,5,5-trifluoropentan-2-one

C5H7BrF3NO — CID 167735862

IUPAC3-amino-1-bromo-5,5,5-trifluoropentan-2-one
SMILESNC(CC(F)(F)F)C(=O)CBr
InChIInChI=1S/C5H7BrF3NO/c6-2-4(11)3(10)1-5(7,8)9/h3H,1-2,10H2
InChIKeyHULLKAMAZAMNCK-UHFFFAOYSA-N
MW234.01 g/mol
LogP1.23
Rot. Bonds3

About 3-amino-1-bromo-5,5,5-trifluoropentan-2-one

3-amino-1-bromo-5,5,5-trifluoropentan-2-one (PubChem CID 167735862) has the molecular formula C5H7BrF3NO and a molecular weight of 234.01 g/mol. Its IUPAC name is 3-amino-1-bromo-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name3-amino-1-bromo-5,5,5-trifluoropentan-2-one
PubChem CID167735862
Molecular FormulaC5H7BrF3NO
Molecular Weight234.01 g/mol
Exact Mass232.97
IUPAC Name3-amino-1-bromo-5,5,5-trifluoropentan-2-one
SMILESNC(CC(F)(F)F)C(=O)CBr
InChIInChI=1S/C5H7BrF3NO/c6-2-4(11)3(10)1-5(7,8)9/h3H,1-2,10H2
InChIKeyHULLKAMAZAMNCK-UHFFFAOYSA-N
XLogP1.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.01
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5,5,5-trifluoro-2-oxopentanamide
CID 151532449
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
3-amino-4-bromo-1,1,1-trifluorobutan-2-one
CID 19904779
1,3-dibromo-4,4-dimethylpentan-2-one
CID 53440208
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
CID 11435220
(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
CID 140641389
(2S)-2-amino-5,5,5-trifluoropentanoate
CID 152782221
2-amino-3-(2,2,2-trifluoroethylsulfanyl)propanamide;hydrochloride
CID 130236337
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-bromo-5,5,5-trifluoropentan-2-one?
The IUPAC name of 3-amino-1-bromo-5,5,5-trifluoropentan-2-one (CID 167735862) is 3-amino-1-bromo-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 3-amino-1-bromo-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 3-amino-1-bromo-5,5,5-trifluoropentan-2-one is NC(CC(F)(F)F)C(=O)CBr.
What is the InChIKey of 3-amino-1-bromo-5,5,5-trifluoropentan-2-one?
The InChIKey is HULLKAMAZAMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrF3NO/c6-2-4(11)3(10)1-5(7,8)9/h3H,1-2,10H2.
What are the key properties of 3-amino-1-bromo-5,5,5-trifluoropentan-2-one?
3-amino-1-bromo-5,5,5-trifluoropentan-2-one has a molecular weight of 234.01 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-bromo-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 167735862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).