5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one

C9H9F4N3O3 — CID 159884942

IUPAC5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one
SMILESO=C(CCC(F)(F)F)Cn1cc([N+](=O)[O-])nc1C[18F]
InChIInChI=1S/C9H9F4N3O3/c10-3-7-14-8(16(18)19)5-15(7)4-6(17)1-2-9(11,12)13/h5H,1-4H2/i10-1
InChIKeyRKKLQHPCBIBWNP-LMANFOLPSA-N
MW282.18 g/mol
LogP2.17
Rot. Bonds6

About 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one

5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one (PubChem CID 159884942) has the molecular formula C9H9F4N3O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one
PubChem CID159884942
Molecular FormulaC9H9F4N3O3
Molecular Weight282.18 g/mol
Exact Mass282.06
IUPAC Name5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one
SMILESO=C(CCC(F)(F)F)Cn1cc([N+](=O)[O-])nc1C[18F]
InChIInChI=1S/C9H9F4N3O3/c10-3-7-14-8(16(18)19)5-15(7)4-6(17)1-2-9(11,12)13/h5H,1-4H2/i10-1
InChIKeyRKKLQHPCBIBWNP-LMANFOLPSA-N
XLogP2.17
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.17
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 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-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

5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724119
tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
CID 161484691
7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid
CID 18994201
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 124854955
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate
CID 160830202
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
ethane;1-ethyl-2-methoxy-4-nitroimidazole
CID 143043465
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146090656

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one (CID 159884942) is 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one is O=C(CCC(F)(F)F)Cn1cc([N+](=O)[O-])nc1C[18F].
What is the InChIKey of 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one?
The InChIKey is RKKLQHPCBIBWNP-LMANFOLPSA-N. The full InChI is InChI=1S/C9H9F4N3O3/c10-3-7-14-8(16(18)19)5-15(7)4-6(17)1-2-9(11,12)13/h5H,1-4H2/i10-1.
What are the key properties of 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one?
5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one has a molecular weight of 282.18 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one is sourced from PubChem (CID 159884942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).