1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine

C14H17BrFNO2S — CID 166371982

IUPAC1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine
SMILESCC1=CC(C)CN(S(=O)(=O)Cc2cccc(F)c2Br)C1
InChIInChI=1S/C14H17BrFNO2S/c1-10-6-11(2)8-17(7-10)20(18,19)9-12-4-3-5-13(16)14(12)15/h3-6,10H,7-9H2,1-2H3
InChIKeyUIHUEGDQAOBQPW-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.32
Rot. Bonds3

About 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine

1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine (PubChem CID 166371982) has the molecular formula C14H17BrFNO2S and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine
PubChem CID166371982
Molecular FormulaC14H17BrFNO2S
Molecular Weight362.26 g/mol
Exact Mass361.01
IUPAC Name1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine
SMILESCC1=CC(C)CN(S(=O)(=O)Cc2cccc(F)c2Br)C1
InChIInChI=1S/C14H17BrFNO2S/c1-10-6-11(2)8-17(7-10)20(18,19)9-12-4-3-5-13(16)14(12)15/h3-6,10H,7-9H2,1-2H3
InChIKeyUIHUEGDQAOBQPW-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine (CID 166371982) is 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine is CC1=CC(C)CN(S(=O)(=O)Cc2cccc(F)c2Br)C1.
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine?
The InChIKey is UIHUEGDQAOBQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2S/c1-10-6-11(2)8-17(7-10)20(18,19)9-12-4-3-5-13(16)14(12)15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine?
1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine has a molecular weight of 362.26 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 166371982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).