1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one

C18H18Cl2FNO — CID 134396467

IUPAC1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one
SMILESCc1ccc(-c2cc(Cl)nc(Cl)c2CCC(=O)C(C)C)c(F)c1
InChIInChI=1S/C18H18Cl2FNO/c1-10(2)16(23)7-6-13-14(9-17(19)22-18(13)20)12-5-4-11(3)8-15(12)21/h4-5,8-10H,6-7H2,1-3H3
InChIKeyFVHUWJZQXADLKX-UHFFFAOYSA-N
MW354.25 g/mol
LogP5.66
Rot. Bonds5

About 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one

1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one (PubChem CID 134396467) has the molecular formula C18H18Cl2FNO and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one
PubChem CID134396467
Molecular FormulaC18H18Cl2FNO
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one
SMILESCc1ccc(-c2cc(Cl)nc(Cl)c2CCC(=O)C(C)C)c(F)c1
InChIInChI=1S/C18H18Cl2FNO/c1-10(2)16(23)7-6-13-14(9-17(19)22-18(13)20)12-5-4-11(3)8-15(12)21/h4-5,8-10H,6-7H2,1-3H3
InChIKeyFVHUWJZQXADLKX-UHFFFAOYSA-N
XLogP5.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.25
LogP ≤ 55.66
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-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one?
The IUPAC name of 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one (CID 134396467) is 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one?
The canonical SMILES for 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one is Cc1ccc(-c2cc(Cl)nc(Cl)c2CCC(=O)C(C)C)c(F)c1.
What is the InChIKey of 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one?
The InChIKey is FVHUWJZQXADLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNO/c1-10(2)16(23)7-6-13-14(9-17(19)22-18(13)20)12-5-4-11(3)8-15(12)21/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one?
1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one has a molecular weight of 354.25 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(2-fluoro-4-methylphenyl)-3-pyridinyl]-4-methylpentan-3-one is sourced from PubChem (CID 134396467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).