1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one

C13H9BrF2OS — CID 107615053

IUPAC1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cc(F)c(Br)cc2F)s1
InChIInChI=1S/C13H9BrF2OS/c1-2-11(17)13-4-3-12(18-13)7-5-10(16)8(14)6-9(7)15/h3-6H,2H2,1H3
InChIKeyMCPJWVBLTDOLNO-UHFFFAOYSA-N
MW331.18 g/mol
LogP5.05
Rot. Bonds3

About 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one

1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one (PubChem CID 107615053) has the molecular formula C13H9BrF2OS and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one
PubChem CID107615053
Molecular FormulaC13H9BrF2OS
Molecular Weight331.18 g/mol
Exact Mass329.95
IUPAC Name1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cc(F)c(Br)cc2F)s1
InChIInChI=1S/C13H9BrF2OS/c1-2-11(17)13-4-3-12(18-13)7-5-10(16)8(14)6-9(7)15/h3-6H,2H2,1H3
InChIKeyMCPJWVBLTDOLNO-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.18
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one (CID 107615053) is 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one is CCC(=O)c1ccc(-c2cc(F)c(Br)cc2F)s1.
What is the InChIKey of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one?
The InChIKey is MCPJWVBLTDOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2OS/c1-2-11(17)13-4-3-12(18-13)7-5-10(16)8(14)6-9(7)15/h3-6H,2H2,1H3.
What are the key properties of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one?
1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one has a molecular weight of 331.18 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 107615053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).