bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

C25H12Br2F6N2O — CID 151026173

IUPACbis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1ccc(C(F)(F)F)cc1Br)c1ncccc1-c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C25H12Br2F6N2O/c26-19-11-13(24(28,29)30)5-7-15(19)17-3-1-9-34-21(17)23(36)22-18(4-2-10-35-22)16-8-6-14(12-20(16)27)25(31,32)33/h1-12H
InChIKeyLZCDQJADCDZFBW-UHFFFAOYSA-N
MW630.18 g/mol
LogP8.60
Rot. Bonds4

About bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 151026173) has the molecular formula C25H12Br2F6N2O and a molecular weight of 630.18 g/mol. Its IUPAC name is bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
PubChem CID151026173
Molecular FormulaC25H12Br2F6N2O
Molecular Weight630.18 g/mol
Exact Mass627.92
IUPAC Namebis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1ccc(C(F)(F)F)cc1Br)c1ncccc1-c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C25H12Br2F6N2O/c26-19-11-13(24(28,29)30)5-7-15(19)17-3-1-9-34-21(17)23(36)22-18(4-2-10-35-22)16-8-6-14(12-20(16)27)25(31,32)33/h1-12H
InChIKeyLZCDQJADCDZFBW-UHFFFAOYSA-N
XLogP8.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (CID 151026173) is bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is O=C(c1ncccc1-c1ccc(C(F)(F)F)cc1Br)c1ncccc1-c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is LZCDQJADCDZFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Br2F6N2O/c26-19-11-13(24(28,29)30)5-7-15(19)17-3-1-9-34-21(17)23(36)22-18(4-2-10-35-22)16-8-6-14(12-20(16)27)25(31,32)33/h1-12H.
What are the key properties of bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 630.18 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 151026173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).