1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one

C6H4ClF2NOS — CID 112574685

IUPAC1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one
SMILESO=C(Cc1nccs1)C(F)(F)Cl
InChIInChI=1S/C6H4ClF2NOS/c7-6(8,9)4(11)3-5-10-1-2-12-5/h1-2H,3H2
InChIKeyLEVXXTDEBMKRPZ-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.09
Rot. Bonds3

About 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one

1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 112574685) has the molecular formula C6H4ClF2NOS and a molecular weight of 211.62 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID112574685
Molecular FormulaC6H4ClF2NOS
Molecular Weight211.62 g/mol
Exact Mass210.97
IUPAC Name1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one
SMILESO=C(Cc1nccs1)C(F)(F)Cl
InChIInChI=1S/C6H4ClF2NOS/c7-6(8,9)4(11)3-5-10-1-2-12-5/h1-2H,3H2
InChIKeyLEVXXTDEBMKRPZ-UHFFFAOYSA-N
XLogP2.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 52.09
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 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one (CID 112574685) is 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one is O=C(Cc1nccs1)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is LEVXXTDEBMKRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF2NOS/c7-6(8,9)4(11)3-5-10-1-2-12-5/h1-2H,3H2.
What are the key properties of 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one?
1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 211.62 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 112574685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).