2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole

C11H8Cl2FNOS — CID 82716363

IUPAC2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1cc(OCc2nc(CCl)cs2)ccc1Cl
InChIInChI=1S/C11H8Cl2FNOS/c12-4-7-6-17-11(15-7)5-16-8-1-2-9(13)10(14)3-8/h1-3,6H,4-5H2
InChIKeyZXQJZXRQVAIIGC-UHFFFAOYSA-N
MW292.16 g/mol
LogP4.25
Rot. Bonds4

About 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole

2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 82716363) has the molecular formula C11H8Cl2FNOS and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID82716363
Molecular FormulaC11H8Cl2FNOS
Molecular Weight292.16 g/mol
Exact Mass290.97
IUPAC Name2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1cc(OCc2nc(CCl)cs2)ccc1Cl
InChIInChI=1S/C11H8Cl2FNOS/c12-4-7-6-17-11(15-7)5-16-8-1-2-9(13)10(14)3-8/h1-3,6H,4-5H2
InChIKeyZXQJZXRQVAIIGC-UHFFFAOYSA-N
XLogP4.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole (CID 82716363) is 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole is Fc1cc(OCc2nc(CCl)cs2)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is ZXQJZXRQVAIIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FNOS/c12-4-7-6-17-11(15-7)5-16-8-1-2-9(13)10(14)3-8/h1-3,6H,4-5H2.
What are the key properties of 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole?
2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 292.16 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 82716363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).