1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione

C15H14F3NO4 — CID 54035574

IUPAC1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)10-5-6-11(12(7-10)19(22)23)14(21)8-13(20)9-3-1-2-4-9/h5-7,9H,1-4,8H2
InChIKeyLIRZFSJRWQIUEZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.95
Rot. Bonds5

About 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione

1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 54035574) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID54035574
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)10-5-6-11(12(7-10)19(22)23)14(21)8-13(20)9-3-1-2-4-9/h5-7,9H,1-4,8H2
InChIKeyLIRZFSJRWQIUEZ-UHFFFAOYSA-N
XLogP3.95
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione
CID 23283977
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 99776123
CID 175469139
CID 175469139
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 54035574) is 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione is O=C(CC(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is LIRZFSJRWQIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4/c16-15(17,18)10-5-6-11(12(7-10)19(22)23)14(21)8-13(20)9-3-1-2-4-9/h5-7,9H,1-4,8H2.
What are the key properties of 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 329.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 54035574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).