azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone

C11H9F3N2O3 — CID 57431439

IUPACazetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N1CCC1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)8-4-7(5-9(6-8)16(18)19)10(17)15-2-1-3-15/h4-6H,1-3H2
InChIKeyJXPGPTHWVCKRFI-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.46
Rot. Bonds2

About azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone

azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 57431439) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
PubChem CID57431439
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Nameazetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N1CCC1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)8-4-7(5-9(6-8)16(18)19)10(17)15-2-1-3-15/h4-6H,1-3H2
InChIKeyJXPGPTHWVCKRFI-UHFFFAOYSA-N
XLogP2.46
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.46
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'}

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Related Compounds

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
CID 163362867
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 88700625
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 21061583
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone (CID 57431439) is azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is JXPGPTHWVCKRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)8-4-7(5-9(6-8)16(18)19)10(17)15-2-1-3-15/h4-6H,1-3H2.
What are the key properties of azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone?
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 274.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 57431439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).