3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C13H11F4NO — CID 115970002

IUPAC3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CC=CCC1
InChIInChI=1S/C13H11F4NO/c14-11-5-4-9(13(15,16)17)8-10(11)12(19)18-6-2-1-3-7-18/h1-2,4-5,8H,3,6-7H2
InChIKeyXKQVDLQJESGFBH-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.25
Rot. Bonds1

About 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 115970002) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID115970002
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CC=CCC1
InChIInChI=1S/C13H11F4NO/c14-11-5-4-9(13(15,16)17)8-10(11)12(19)18-6-2-1-3-7-18/h1-2,4-5,8H,3,6-7H2
InChIKeyXKQVDLQJESGFBH-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 115970002) is 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)N1CC=CCC1.
What is the InChIKey of 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is XKQVDLQJESGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c14-11-5-4-9(13(15,16)17)8-10(11)12(19)18-6-2-1-3-7-18/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 273.23 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 115970002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).