4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide

C8H5ClF6N2OS — CID 4287941

IUPAC4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)s1
InChIInChI=1S/C8H5ClF6N2OS/c1-3-2-16-5(19-3)17-4(18)6(10,11)7(12,13)8(9,14)15/h2H,1H3,(H,16,17,18)
InChIKeyKQBMHNXXLRIMRP-UHFFFAOYSA-N
MW326.65 g/mol
LogP3.49
Rot. Bonds4

About 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide

4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 4287941) has the molecular formula C8H5ClF6N2OS and a molecular weight of 326.65 g/mol. Its IUPAC name is 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID4287941
Molecular FormulaC8H5ClF6N2OS
Molecular Weight326.65 g/mol
Exact Mass325.97
IUPAC Name4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)s1
InChIInChI=1S/C8H5ClF6N2OS/c1-3-2-16-5(19-3)17-4(18)6(10,11)7(12,13)8(9,14)15/h2H,1H3,(H,16,17,18)
InChIKeyKQBMHNXXLRIMRP-UHFFFAOYSA-N
XLogP3.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 4287941) is 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide is Cc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)s1.
What is the InChIKey of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is KQBMHNXXLRIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF6N2OS/c1-3-2-16-5(19-3)17-4(18)6(10,11)7(12,13)8(9,14)15/h2H,1H3,(H,16,17,18).
What are the key properties of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 326.65 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 4287941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).