3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline

C13H11F4N3O3S — CID 133341284

IUPAC3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C13H11F4N3O3S/c1-23-7-4-8(14)12(20(21)22)9(5-7)18-3-2-11-19-10(6-24-11)13(15,16)17/h4-6,18H,2-3H2,1H3
InChIKeyZJAPZNMSNQKNQB-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.87
Rot. Bonds6

About 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline

3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline (PubChem CID 133341284) has the molecular formula C13H11F4N3O3S and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline
PubChem CID133341284
Molecular FormulaC13H11F4N3O3S
Molecular Weight365.31 g/mol
Exact Mass365.05
IUPAC Name3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C13H11F4N3O3S/c1-23-7-4-8(14)12(20(21)22)9(5-7)18-3-2-11-19-10(6-24-11)13(15,16)17/h4-6,18H,2-3H2,1H3
InChIKeyZJAPZNMSNQKNQB-UHFFFAOYSA-N
XLogP3.87
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline?
The IUPAC name of 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline (CID 133341284) is 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline.
What is the SMILES notation for 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline?
The canonical SMILES for 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline is COc1cc(F)c([N+](=O)[O-])c(NCCc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline?
The InChIKey is ZJAPZNMSNQKNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O3S/c1-23-7-4-8(14)12(20(21)22)9(5-7)18-3-2-11-19-10(6-24-11)13(15,16)17/h4-6,18H,2-3H2,1H3.
What are the key properties of 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline?
3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline has a molecular weight of 365.31 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline is sourced from PubChem (CID 133341284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).