3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine

C10H9F3N2O2S — CID 139541366

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCSC1
InChIInChI=1S/C10H9F3N2O2S/c11-10(12,13)7-1-2-8(9(5-7)15(16)17)14-3-4-18-6-14/h1-2,5H,3-4,6H2
InChIKeyIHDKHGXJUVBLJZ-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.12
Rot. Bonds2

About 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine

3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine (PubChem CID 139541366) has the molecular formula C10H9F3N2O2S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
PubChem CID139541366
Molecular FormulaC10H9F3N2O2S
Molecular Weight278.25 g/mol
Exact Mass278.03
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCSC1
InChIInChI=1S/C10H9F3N2O2S/c11-10(12,13)7-1-2-8(9(5-7)15(16)17)14-3-4-18-6-14/h1-2,5H,3-4,6H2
InChIKeyIHDKHGXJUVBLJZ-UHFFFAOYSA-N
XLogP3.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.12
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

4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
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
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
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine (CID 139541366) is 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCSC1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine?
The InChIKey is IHDKHGXJUVBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2S/c11-10(12,13)7-1-2-8(9(5-7)15(16)17)14-3-4-18-6-14/h1-2,5H,3-4,6H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine?
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine has a molecular weight of 278.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine is sourced from PubChem (CID 139541366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).