2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone

C10H12ClF3N2OS — CID 113392216

IUPAC2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
SMILESCC(C)N(CC(F)(F)F)c1nc(C(=O)CCl)cs1
InChIInChI=1S/C10H12ClF3N2OS/c1-6(2)16(5-10(12,13)14)9-15-7(4-18-9)8(17)3-11/h4,6H,3,5H2,1-2H3
InChIKeyKSJNEUMWPCMHBZ-UHFFFAOYSA-N
MW300.73 g/mol
LogP3.34
Rot. Bonds5

About 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone

2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone (PubChem CID 113392216) has the molecular formula C10H12ClF3N2OS and a molecular weight of 300.73 g/mol. Its IUPAC name is 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
PubChem CID113392216
Molecular FormulaC10H12ClF3N2OS
Molecular Weight300.73 g/mol
Exact Mass300.03
IUPAC Name2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
SMILESCC(C)N(CC(F)(F)F)c1nc(C(=O)CCl)cs1
InChIInChI=1S/C10H12ClF3N2OS/c1-6(2)16(5-10(12,13)14)9-15-7(4-18-9)8(17)3-11/h4,6H,3,5H2,1-2H3
InChIKeyKSJNEUMWPCMHBZ-UHFFFAOYSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.73
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone (CID 113392216) is 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone is CC(C)N(CC(F)(F)F)c1nc(C(=O)CCl)cs1.
What is the InChIKey of 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone?
The InChIKey is KSJNEUMWPCMHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2OS/c1-6(2)16(5-10(12,13)14)9-15-7(4-18-9)8(17)3-11/h4,6H,3,5H2,1-2H3.
What are the key properties of 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone?
2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 300.73 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 113392216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).