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

C13H11F4N3O3S — CID 133341445

IUPAC3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(N(C)Cc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C13H11F4N3O3S/c1-19(5-11-18-10(6-24-11)13(15,16)17)9-4-7(23-2)3-8(14)12(9)20(21)22/h3-4,6H,5H2,1-2H3
InChIKeyKIEFWDJCYDHXMQ-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.85
Rot. Bonds5

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

3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline (PubChem CID 133341445) has the molecular formula C13H11F4N3O3S and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline
PubChem CID133341445
Molecular FormulaC13H11F4N3O3S
Molecular Weight365.31 g/mol
Exact Mass365.05
IUPAC Name3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(N(C)Cc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C13H11F4N3O3S/c1-19(5-11-18-10(6-24-11)13(15,16)17)9-4-7(23-2)3-8(14)12(9)20(21)22/h3-4,6H,5H2,1-2H3
InChIKeyKIEFWDJCYDHXMQ-UHFFFAOYSA-N
XLogP3.85
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline?
The IUPAC name of 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline (CID 133341445) is 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline is COc1cc(F)c([N+](=O)[O-])c(N(C)Cc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline?
The InChIKey is KIEFWDJCYDHXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O3S/c1-19(5-11-18-10(6-24-11)13(15,16)17)9-4-7(23-2)3-8(14)12(9)20(21)22/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline?
3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline has a molecular weight of 365.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline is sourced from PubChem (CID 133341445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).