2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide

C8H7Br2F3N2OS — CID 22909971

IUPAC2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(Nc1ncc(C(F)(F)F)s1)C(Br)CCBr
InChIInChI=1S/C8H7Br2F3N2OS/c9-2-1-4(10)6(16)15-7-14-3-5(17-7)8(11,12)13/h3-4H,1-2H2,(H,14,15,16)
InChIKeyYIHRJNYFYSBRJH-UHFFFAOYSA-N
MW396.03 g/mol
LogP3.65
Rot. Bonds4

About 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide

2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 22909971) has the molecular formula C8H7Br2F3N2OS and a molecular weight of 396.03 g/mol. Its IUPAC name is 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
PubChem CID22909971
Molecular FormulaC8H7Br2F3N2OS
Molecular Weight396.03 g/mol
Exact Mass393.86
IUPAC Name2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(Nc1ncc(C(F)(F)F)s1)C(Br)CCBr
InChIInChI=1S/C8H7Br2F3N2OS/c9-2-1-4(10)6(16)15-7-14-3-5(17-7)8(11,12)13/h3-4H,1-2H2,(H,14,15,16)
InChIKeyYIHRJNYFYSBRJH-UHFFFAOYSA-N
XLogP3.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide (CID 22909971) is 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide is O=C(Nc1ncc(C(F)(F)F)s1)C(Br)CCBr.
What is the InChIKey of 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is YIHRJNYFYSBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2F3N2OS/c9-2-1-4(10)6(16)15-7-14-3-5(17-7)8(11,12)13/h3-4H,1-2H2,(H,14,15,16).
What are the key properties of 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 396.03 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 22909971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).