methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate

C8H3ClF7NO2S — CID 13282742

IUPACmethyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3ClF7NO2S/c1-19-4(18)2-3(17-5(9)20-2)6(10,11)7(12,13)8(14,15)16/h1H3
InChIKeyXGPIMNPYXPDDKI-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.87
Rot. Bonds3

About methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate

methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate (PubChem CID 13282742) has the molecular formula C8H3ClF7NO2S and a molecular weight of 345.62 g/mol. Its IUPAC name is methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate
PubChem CID13282742
Molecular FormulaC8H3ClF7NO2S
Molecular Weight345.62 g/mol
Exact Mass344.95
IUPAC Namemethyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3ClF7NO2S/c1-19-4(18)2-3(17-5(9)20-2)6(10,11)7(12,13)8(14,15)16/h1H3
InChIKeyXGPIMNPYXPDDKI-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate (CID 13282742) is methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cl)nc1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate?
The InChIKey is XGPIMNPYXPDDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF7NO2S/c1-19-4(18)2-3(17-5(9)20-2)6(10,11)7(12,13)8(14,15)16/h1H3.
What are the key properties of methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate?
methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate has a molecular weight of 345.62 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13282742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).