4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione

C12H12F3NO2 — CID 69050994

IUPAC4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione
SMILESCC(=O)C(=O)C(C)(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-7(17)10(18)11(2,16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeyVCVSAXGVCFKTKJ-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.04
Rot. Bonds3

About 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione

4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione (PubChem CID 69050994) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione.

Molecular Properties

Compound Name4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione
PubChem CID69050994
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione
SMILESCC(=O)C(=O)C(C)(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-7(17)10(18)11(2,16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeyVCVSAXGVCFKTKJ-UHFFFAOYSA-N
XLogP2.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminoethylidene)-4-(trifluoromethyl)benzamide
CID 142003582
acetic acid;4-(trifluoromethyl)pyridine;hydrobromide
CID 174739301
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19878430
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
amino 4-(trifluoromethyl)benzoate
CID 23201930
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
2-amino-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 116558577
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 62397044
2-amino-2-pyridin-4-ylpropanoic acid;hydrochloride
CID 146014247
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione?
The IUPAC name of 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione (CID 69050994) is 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione.
What is the SMILES notation for 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione?
The canonical SMILES for 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione is CC(=O)C(=O)C(C)(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione?
The InChIKey is VCVSAXGVCFKTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-7(17)10(18)11(2,16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,16H2,1-2H3.
What are the key properties of 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione?
4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione has a molecular weight of 259.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(trifluoromethyl)phenyl]pentane-2,3-dione is sourced from PubChem (CID 69050994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).