4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole

C10H13ClF3NOS — CID 66276349

IUPAC4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole
SMILESCCC(OC(C)C(F)(F)F)c1nc(CCl)cs1
InChIInChI=1S/C10H13ClF3NOS/c1-3-8(16-6(2)10(12,13)14)9-15-7(4-11)5-17-9/h5-6,8H,3-4H2,1-2H3
InChIKeyKTAIFMMKWDPGQQ-UHFFFAOYSA-N
MW287.73 g/mol
LogP4.30
Rot. Bonds5

About 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole

4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole (PubChem CID 66276349) has the molecular formula C10H13ClF3NOS and a molecular weight of 287.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole
PubChem CID66276349
Molecular FormulaC10H13ClF3NOS
Molecular Weight287.73 g/mol
Exact Mass287.04
IUPAC Name4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole
SMILESCCC(OC(C)C(F)(F)F)c1nc(CCl)cs1
InChIInChI=1S/C10H13ClF3NOS/c1-3-8(16-6(2)10(12,13)14)9-15-7(4-11)5-17-9/h5-6,8H,3-4H2,1-2H3
InChIKeyKTAIFMMKWDPGQQ-UHFFFAOYSA-N
XLogP4.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 54.30
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 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole (CID 66276349) is 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole is CCC(OC(C)C(F)(F)F)c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole?
The InChIKey is KTAIFMMKWDPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3NOS/c1-3-8(16-6(2)10(12,13)14)9-15-7(4-11)5-17-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole has a molecular weight of 287.73 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,3-thiazole is sourced from PubChem (CID 66276349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).