2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

C23H13F5N2O3S — CID 18457077

IUPAC2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2nccs2)cc1C(F)(F)F
InChIInChI=1S/C23H13F5N2O3S/c24-16-5-1-14(2-6-16)22(21-29-11-12-34-21,15-3-7-17(25)8-4-15)33-18-9-10-20(30(31)32)19(13-18)23(26,27)28/h1-13H
InChIKeyDJQFWSKBYBTPDY-UHFFFAOYSA-N
MW492.43 g/mol
LogP6.72
Rot. Bonds6

About 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 18457077) has the molecular formula C23H13F5N2O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
PubChem CID18457077
Molecular FormulaC23H13F5N2O3S
Molecular Weight492.43 g/mol
Exact Mass492.06
IUPAC Name2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2nccs2)cc1C(F)(F)F
InChIInChI=1S/C23H13F5N2O3S/c24-16-5-1-14(2-6-16)22(21-29-11-12-34-21,15-3-7-17(25)8-4-15)33-18-9-10-20(30(31)32)19(13-18)23(26,27)28/h1-13H
InChIKeyDJQFWSKBYBTPDY-UHFFFAOYSA-N
XLogP6.72
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 18457069
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
CID 7019364
2-[4-nitro-3-(trifluoromethyl)phenoxy]-3-pyrazin-2-ylpyrazine
CID 175080198
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
CID 91197693
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (CID 18457077) is 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2nccs2)cc1C(F)(F)F.
What is the InChIKey of 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is DJQFWSKBYBTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5N2O3S/c24-16-5-1-14(2-6-16)22(21-29-11-12-34-21,15-3-7-17(25)8-4-15)33-18-9-10-20(30(31)32)19(13-18)23(26,27)28/h1-13H.
What are the key properties of 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 492.43 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 18457077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).