7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane

C13H12ClF3N2O4 — CID 133293327

IUPAC7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCC2(C1)OCCO2
InChIInChI=1S/C13H12ClF3N2O4/c14-9-6-10(11(19(20)21)5-8(9)13(15,16)17)18-2-1-12(7-18)22-3-4-23-12/h5-6H,1-4,7H2
InChIKeyHCRPUAOAMRRJAG-UHFFFAOYSA-N
MW352.70 g/mol
LogP3.22
Rot. Bonds2

About 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane

7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane (PubChem CID 133293327) has the molecular formula C13H12ClF3N2O4 and a molecular weight of 352.70 g/mol. Its IUPAC name is 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
PubChem CID133293327
Molecular FormulaC13H12ClF3N2O4
Molecular Weight352.70 g/mol
Exact Mass352.04
IUPAC Name7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCC2(C1)OCCO2
InChIInChI=1S/C13H12ClF3N2O4/c14-9-6-10(11(19(20)21)5-8(9)13(15,16)17)18-2-1-12(7-18)22-3-4-23-12/h5-6H,1-4,7H2
InChIKeyHCRPUAOAMRRJAG-UHFFFAOYSA-N
XLogP3.22
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 53.22
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'}

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Related Compounds

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 116736719
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 133396344
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 16553326
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane (CID 133293327) is 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCC2(C1)OCCO2.
What is the InChIKey of 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The InChIKey is HCRPUAOAMRRJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O4/c14-9-6-10(11(19(20)21)5-8(9)13(15,16)17)18-2-1-12(7-18)22-3-4-23-12/h5-6H,1-4,7H2.
What are the key properties of 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane has a molecular weight of 352.70 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 133293327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).