2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline

C10H6F3N3O3S — CID 163424951

IUPAC2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline
SMILESNc1ccc(Oc2nc(C(F)(F)F)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8-4-20-9(15-8)19-5-1-2-6(14)7(3-5)16(17)18/h1-4H,14H2
InChIKeyALQZWYZLKMWUEP-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.44
Rot. Bonds3

About 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline

2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline (PubChem CID 163424951) has the molecular formula C10H6F3N3O3S and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline.

Molecular Properties

Compound Name2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline
PubChem CID163424951
Molecular FormulaC10H6F3N3O3S
Molecular Weight305.24 g/mol
Exact Mass305.01
IUPAC Name2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline
SMILESNc1ccc(Oc2nc(C(F)(F)F)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8-4-20-9(15-8)19-5-1-2-6(14)7(3-5)16(17)18/h1-4H,14H2
InChIKeyALQZWYZLKMWUEP-UHFFFAOYSA-N
XLogP3.44
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4791609
3-fluoro-5-methoxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 133340493
3-fluoro-5-methoxy-2-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]aniline
CID 133341284
3-fluoro-5-methoxy-N-methyl-2-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]aniline
CID 133341445
3-fluoro-5-methoxy-2-nitro-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
CID 133346272
4-fluoro-5-methoxy-2-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
CID 133361024
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133361037
4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline
CID 133361046
2-(4-Nitrophenoxy)-4-(trifluoromethyl)-1,3-thiazole
CID 133381575
2-(3-Nitrophenoxy)-4-(trifluoromethyl)-1,3-thiazole
CID 133381798
2-(4-Methoxy-2-nitrophenoxy)-4-(trifluoromethyl)-1,3-thiazole
CID 133382096
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline?
The IUPAC name of 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline (CID 163424951) is 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline.
What is the SMILES notation for 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline?
The canonical SMILES for 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline is Nc1ccc(Oc2nc(C(F)(F)F)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline?
The InChIKey is ALQZWYZLKMWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3S/c11-10(12,13)8-4-20-9(15-8)19-5-1-2-6(14)7(3-5)16(17)18/h1-4H,14H2.
What are the key properties of 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline?
2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline has a molecular weight of 305.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline is sourced from PubChem (CID 163424951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).