[5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone

C13H8BrF2NO — CID 134617165

IUPAC[5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc(Br)ccc1C(F)F
InChIInChI=1S/C13H8BrF2NO/c14-8-4-5-9(13(15)16)10(7-8)12(18)11-3-1-2-6-17-11/h1-7,13H
InChIKeyPJPGBUPRPBICCR-UHFFFAOYSA-N
MW312.11 g/mol
LogP4.01
Rot. Bonds3

About [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone

[5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone (PubChem CID 134617165) has the molecular formula C13H8BrF2NO and a molecular weight of 312.11 g/mol. Its IUPAC name is [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone
PubChem CID134617165
Molecular FormulaC13H8BrF2NO
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name[5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc(Br)ccc1C(F)F
InChIInChI=1S/C13H8BrF2NO/c14-8-4-5-9(13(15)16)10(7-8)12(18)11-3-1-2-6-17-11/h1-7,13H
InChIKeyPJPGBUPRPBICCR-UHFFFAOYSA-N
XLogP4.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone (CID 134617165) is [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cc(Br)ccc1C(F)F.
What is the InChIKey of [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone?
The InChIKey is PJPGBUPRPBICCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO/c14-8-4-5-9(13(15)16)10(7-8)12(18)11-3-1-2-6-17-11/h1-7,13H.
What are the key properties of [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone?
[5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone has a molecular weight of 312.11 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(difluoromethyl)phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 134617165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).