1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one

C15H11BrF3NO — CID 115800898

IUPAC1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)cn1
InChIInChI=1S/C15H11BrF3NO/c16-12-5-6-13(20-9-12)8-14(21)7-10-1-3-11(4-2-10)15(17,18)19/h1-6,9H,7-8H2
InChIKeyVOTAMAABLRKONA-UHFFFAOYSA-N
MW358.16 g/mol
LogP4.22
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one

1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 115800898) has the molecular formula C15H11BrF3NO and a molecular weight of 358.16 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID115800898
Molecular FormulaC15H11BrF3NO
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)cn1
InChIInChI=1S/C15H11BrF3NO/c16-12-5-6-13(20-9-12)8-14(21)7-10-1-3-11(4-2-10)15(17,18)19/h1-6,9H,7-8H2
InChIKeyVOTAMAABLRKONA-UHFFFAOYSA-N
XLogP4.22
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
CID 104798738
1-(5-bromo-2-pyridinyl)-3-thiophen-3-ylpropan-2-one
CID 105128801
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-imidazo[1,2-a]pyridin-5-yl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 147033663
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid
CID 91058731
3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one
CID 116598836
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129417053

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one (CID 115800898) is 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is VOTAMAABLRKONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO/c16-12-5-6-13(20-9-12)8-14(21)7-10-1-3-11(4-2-10)15(17,18)19/h1-6,9H,7-8H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 358.16 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 115800898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).