1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one

C13H14F3NO3 — CID 102218326

IUPAC1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one
SMILESCc1ccc(C(=O)CC(C(C)[N+](=O)[O-])C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-8-3-5-10(6-4-8)12(18)7-11(13(14,15)16)9(2)17(19)20/h3-6,9,11H,7H2,1-2H3
InChIKeyKAUSPBWDBPJVEG-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.41
Rot. Bonds5

About 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one

1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one (PubChem CID 102218326) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one
PubChem CID102218326
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one
SMILESCc1ccc(C(=O)CC(C(C)[N+](=O)[O-])C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-8-3-5-10(6-4-8)12(18)7-11(13(14,15)16)9(2)17(19)20/h3-6,9,11H,7H2,1-2H3
InChIKeyKAUSPBWDBPJVEG-UHFFFAOYSA-N
XLogP3.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
3-methyl-1-(4-methylphenyl)-5-phosphorosopentane-1,4-dione
CID 22986310

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one?
The IUPAC name of 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one (CID 102218326) is 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one is Cc1ccc(C(=O)CC(C(C)[N+](=O)[O-])C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one?
The InChIKey is KAUSPBWDBPJVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-8-3-5-10(6-4-8)12(18)7-11(13(14,15)16)9(2)17(19)20/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one?
1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one has a molecular weight of 289.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 102218326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).