1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine

C14H16F3NO — CID 20601308

IUPAC1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine
SMILESFc1cc(OCCCN2CC=CCC2)cc(F)c1F
InChIInChI=1S/C14H16F3NO/c15-12-9-11(10-13(16)14(12)17)19-8-4-7-18-5-2-1-3-6-18/h1-2,9-10H,3-8H2
InChIKeyWPVAYASLWDWNRD-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.13
Rot. Bonds5

About 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine

1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine (PubChem CID 20601308) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine
PubChem CID20601308
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine
SMILESFc1cc(OCCCN2CC=CCC2)cc(F)c1F
InChIInChI=1S/C14H16F3NO/c15-12-9-11(10-13(16)14(12)17)19-8-4-7-18-5-2-1-3-6-18/h1-2,9-10H,3-8H2
InChIKeyWPVAYASLWDWNRD-UHFFFAOYSA-N
XLogP3.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine (CID 20601308) is 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine is Fc1cc(OCCCN2CC=CCC2)cc(F)c1F.
What is the InChIKey of 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine?
The InChIKey is WPVAYASLWDWNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-12-9-11(10-13(16)14(12)17)19-8-4-7-18-5-2-1-3-6-18/h1-2,9-10H,3-8H2.
What are the key properties of 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine?
1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine has a molecular weight of 271.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 20601308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).