2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide

C10H12ClF3N2OS — CID 115521513

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESO=C(Cc1nc(CCl)cs1)NCCCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2OS/c11-5-7-6-18-9(16-7)4-8(17)15-3-1-2-10(12,13)14/h6H,1-5H2,(H,15,17)
InChIKeyBPVQBLSTRQXSJG-UHFFFAOYSA-N
MW300.73 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 115521513) has the molecular formula C10H12ClF3N2OS and a molecular weight of 300.73 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID115521513
Molecular FormulaC10H12ClF3N2OS
Molecular Weight300.73 g/mol
Exact Mass300.03
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESO=C(Cc1nc(CCl)cs1)NCCCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2OS/c11-5-7-6-18-9(16-7)4-8(17)15-3-1-2-10(12,13)14/h6H,1-5H2,(H,15,17)
InChIKeyBPVQBLSTRQXSJG-UHFFFAOYSA-N
XLogP2.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide (CID 115521513) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide is O=C(Cc1nc(CCl)cs1)NCCCC(F)(F)F.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is BPVQBLSTRQXSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2OS/c11-5-7-6-18-9(16-7)4-8(17)15-3-1-2-10(12,13)14/h6H,1-5H2,(H,15,17).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 300.73 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 115521513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).