(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C13H12F4N2O4 — CID 166391033

IUPAC(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCC1CN(C(=O)c2ccc(OC(F)(F)C(F)F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H12F4N2O4/c1-7-5-18(6-7)11(20)8-2-3-10(9(4-8)19(21)22)23-13(16,17)12(14)15/h2-4,7,12H,5-6H2,1H3
InChIKeyDEWXFAAVUDPOOF-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.92
Rot. Bonds5

About (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 166391033) has the molecular formula C13H12F4N2O4 and a molecular weight of 336.24 g/mol. Its IUPAC name is (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID166391033
Molecular FormulaC13H12F4N2O4
Molecular Weight336.24 g/mol
Exact Mass336.07
IUPAC Name(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCC1CN(C(=O)c2ccc(OC(F)(F)C(F)F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H12F4N2O4/c1-7-5-18(6-7)11(20)8-2-3-10(9(4-8)19(21)22)23-13(16,17)12(14)15/h2-4,7,12H,5-6H2,1H3
InChIKeyDEWXFAAVUDPOOF-UHFFFAOYSA-N
XLogP2.92
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99630945
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92695052
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582

Frequently Asked Questions

What is the IUPAC name of (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 166391033) is (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is CC1CN(C(=O)c2ccc(OC(F)(F)C(F)F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is DEWXFAAVUDPOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O4/c1-7-5-18(6-7)11(20)8-2-3-10(9(4-8)19(21)22)23-13(16,17)12(14)15/h2-4,7,12H,5-6H2,1H3.
What are the key properties of (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 336.24 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 166391033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).