1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone

C20H14ClF2NO — CID 86666788

IUPAC1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)c(-c2cc(F)nc(F)c2)c1-c1ccccc1
InChIInChI=1S/C20H14ClF2NO/c1-11-16(21)10-15(12(2)25)20(13-6-4-3-5-7-13)19(11)14-8-17(22)24-18(23)9-14/h3-10H,1-2H3
InChIKeyQXHCRFSDBXSNDR-UHFFFAOYSA-N
MW357.79 g/mol
LogP5.86
Rot. Bonds3

About 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone

1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone (PubChem CID 86666788) has the molecular formula C20H14ClF2NO and a molecular weight of 357.79 g/mol. Its IUPAC name is 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone
PubChem CID86666788
Molecular FormulaC20H14ClF2NO
Molecular Weight357.79 g/mol
Exact Mass357.07
IUPAC Name1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)c(-c2cc(F)nc(F)c2)c1-c1ccccc1
InChIInChI=1S/C20H14ClF2NO/c1-11-16(21)10-15(12(2)25)20(13-6-4-3-5-7-13)19(11)14-8-17(22)24-18(23)9-14/h3-10H,1-2H3
InChIKeyQXHCRFSDBXSNDR-UHFFFAOYSA-N
XLogP5.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.79
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone (CID 86666788) is 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone is CC(=O)c1cc(Cl)c(C)c(-c2cc(F)nc(F)c2)c1-c1ccccc1.
What is the InChIKey of 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone?
The InChIKey is QXHCRFSDBXSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO/c1-11-16(21)10-15(12(2)25)20(13-6-4-3-5-7-13)19(11)14-8-17(22)24-18(23)9-14/h3-10H,1-2H3.
What are the key properties of 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone?
1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone has a molecular weight of 357.79 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethanone is sourced from PubChem (CID 86666788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).