1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane

C16H20ClF3N2O — CID 142529718

IUPAC1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane
SMILESCC.O=C(CCC(F)(F)F)N1CC=C(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C14H14ClF3N2O.C2H6/c15-12-9-11(2-6-19-12)10-3-7-20(8-4-10)13(21)1-5-14(16,17)18;1-2/h2-3,6,9H,1,4-5,7-8H2;1-2H3
InChIKeyJSZCAEUNIRKLPL-UHFFFAOYSA-N
MW348.80 g/mol
LogP4.72
Rot. Bonds3

About 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane

1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane (PubChem CID 142529718) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane.

Molecular Properties

Compound Name1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane
PubChem CID142529718
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane
SMILESCC.O=C(CCC(F)(F)F)N1CC=C(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C14H14ClF3N2O.C2H6/c15-12-9-11(2-6-19-12)10-3-7-20(8-4-10)13(21)1-5-14(16,17)18;1-2/h2-3,6,9H,1,4-5,7-8H2;1-2H3
InChIKeyJSZCAEUNIRKLPL-UHFFFAOYSA-N
XLogP4.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 54.72
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-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane?
The IUPAC name of 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane (CID 142529718) is 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane.
What is the SMILES notation for 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane?
The canonical SMILES for 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane is CC.O=C(CCC(F)(F)F)N1CC=C(c2ccnc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane?
The InChIKey is JSZCAEUNIRKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O.C2H6/c15-12-9-11(2-6-19-12)10-3-7-20(8-4-10)13(21)1-5-14(16,17)18;1-2/h2-3,6,9H,1,4-5,7-8H2;1-2H3.
What are the key properties of 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane?
1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane has a molecular weight of 348.80 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane is sourced from PubChem (CID 142529718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).