4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine

C11H11F3N2O2S — CID 2732236

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCSCC1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)8-1-2-9(10(7-8)16(17)18)15-3-5-19-6-4-15/h1-2,7H,3-6H2
InChIKeyIMRCUFPZYKMQQC-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.17
Rot. Bonds2

About 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine

4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine (PubChem CID 2732236) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
PubChem CID2732236
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCSCC1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)8-1-2-9(10(7-8)16(17)18)15-3-5-19-6-4-15/h1-2,7H,3-6H2
InChIKeyIMRCUFPZYKMQQC-UHFFFAOYSA-N
XLogP3.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.17
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'}

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Related Compounds

3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
3-nitro-4-thiomorpholin-4-ylaniline
CID 163212223
1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
CID 158288495

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine (CID 2732236) is 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCSCC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine?
The InChIKey is IMRCUFPZYKMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)8-1-2-9(10(7-8)16(17)18)15-3-5-19-6-4-15/h1-2,7H,3-6H2.
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine?
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine has a molecular weight of 292.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine is sourced from PubChem (CID 2732236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).