(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate

C17H12F3NO5 — CID 166524069

IUPAC(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate
SMILESO=C(OC(CC(F)(F)F)C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12F3NO5/c18-17(19,20)10-14(15(22)11-4-2-1-3-5-11)26-16(23)12-6-8-13(9-7-12)21(24)25/h1-9,14H,10H2
InChIKeyPKLALIBLGQVZOL-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.96
Rot. Bonds6

About (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate

(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate (PubChem CID 166524069) has the molecular formula C17H12F3NO5 and a molecular weight of 367.28 g/mol. Its IUPAC name is (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate
PubChem CID166524069
Molecular FormulaC17H12F3NO5
Molecular Weight367.28 g/mol
Exact Mass367.07
IUPAC Name(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate
SMILESO=C(OC(CC(F)(F)F)C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12F3NO5/c18-17(19,20)10-14(15(22)11-4-2-1-3-5-11)26-16(23)12-6-8-13(9-7-12)21(24)25/h1-9,14H,10H2
InChIKeyPKLALIBLGQVZOL-UHFFFAOYSA-N
XLogP3.96
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate 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

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate?
The IUPAC name of (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate (CID 166524069) is (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate.
What is the SMILES notation for (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate?
The canonical SMILES for (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate is O=C(OC(CC(F)(F)F)C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate?
The InChIKey is PKLALIBLGQVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO5/c18-17(19,20)10-14(15(22)11-4-2-1-3-5-11)26-16(23)12-6-8-13(9-7-12)21(24)25/h1-9,14H,10H2.
What are the key properties of (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate?
(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate has a molecular weight of 367.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate is sourced from PubChem (CID 166524069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).