4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole

C14H13ClF3NOS — CID 43320155

IUPAC4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(OCCCc2nc(CCl)cs2)cc1
InChIInChI=1S/C14H13ClF3NOS/c15-8-11-9-21-13(19-11)2-1-7-20-12-5-3-10(4-6-12)14(16,17)18/h3-6,9H,1-2,7-8H2
InChIKeyHCONRZRKTFXNRC-UHFFFAOYSA-N
MW335.78 g/mol
LogP4.91
Rot. Bonds6

About 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole

4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole (PubChem CID 43320155) has the molecular formula C14H13ClF3NOS and a molecular weight of 335.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
PubChem CID43320155
Molecular FormulaC14H13ClF3NOS
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(OCCCc2nc(CCl)cs2)cc1
InChIInChI=1S/C14H13ClF3NOS/c15-8-11-9-21-13(19-11)2-1-7-20-12-5-3-10(4-6-12)14(16,17)18/h3-6,9H,1-2,7-8H2
InChIKeyHCONRZRKTFXNRC-UHFFFAOYSA-N
XLogP4.91
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole (CID 43320155) is 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole is FC(F)(F)c1ccc(OCCCc2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole?
The InChIKey is HCONRZRKTFXNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NOS/c15-8-11-9-21-13(19-11)2-1-7-20-12-5-3-10(4-6-12)14(16,17)18/h3-6,9H,1-2,7-8H2.
What are the key properties of 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole?
4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole has a molecular weight of 335.78 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole is sourced from PubChem (CID 43320155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).