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

C14H14Cl2FNOS — CID 63878147

IUPAC2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCCCc2nc(CCl)cs2)cc1Cl
InChIInChI=1S/C14H14Cl2FNOS/c15-8-10-9-20-14(18-10)3-1-2-6-19-11-4-5-13(17)12(16)7-11/h4-5,7,9H,1-3,6,8H2
InChIKeyQLMZHIMAFRBNDB-UHFFFAOYSA-N
MW334.24 g/mol
LogP5.08
Rot. Bonds7

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

2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 63878147) has the molecular formula C14H14Cl2FNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID63878147
Molecular FormulaC14H14Cl2FNOS
Molecular Weight334.24 g/mol
Exact Mass333.02
IUPAC Name2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCCCc2nc(CCl)cs2)cc1Cl
InChIInChI=1S/C14H14Cl2FNOS/c15-8-10-9-20-14(18-10)3-1-2-6-19-11-4-5-13(17)12(16)7-11/h4-5,7,9H,1-3,6,8H2
InChIKeyQLMZHIMAFRBNDB-UHFFFAOYSA-N
XLogP5.08
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.24
LogP ≤ 55.08
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 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole (CID 63878147) is 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole is Fc1ccc(OCCCCc2nc(CCl)cs2)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is QLMZHIMAFRBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNOS/c15-8-10-9-20-14(18-10)3-1-2-6-19-11-4-5-13(17)12(16)7-11/h4-5,7,9H,1-3,6,8H2.
What are the key properties of 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 334.24 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenoxy)butyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 63878147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).