4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine

C15H13F6NO — CID 2804028

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine
SMILESFC(F)(F)c1cc(C#CCN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F6NO/c16-14(17,18)12-8-11(9-13(10-12)15(19,20)21)2-1-3-22-4-6-23-7-5-22/h8-10H,3-7H2
InChIKeyLYADXBVKQSXFMR-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.41
Rot. Bonds1

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine

4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine (PubChem CID 2804028) has the molecular formula C15H13F6NO and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine
PubChem CID2804028
Molecular FormulaC15H13F6NO
Molecular Weight337.26 g/mol
Exact Mass337.09
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine
SMILESFC(F)(F)c1cc(C#CCN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F6NO/c16-14(17,18)12-8-11(9-13(10-12)15(19,20)21)2-1-3-22-4-6-23-7-5-22/h8-10H,3-7H2
InChIKeyLYADXBVKQSXFMR-UHFFFAOYSA-N
XLogP3.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine (CID 2804028) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine is FC(F)(F)c1cc(C#CCN2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine?
The InChIKey is LYADXBVKQSXFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO/c16-14(17,18)12-8-11(9-13(10-12)15(19,20)21)2-1-3-22-4-6-23-7-5-22/h8-10H,3-7H2.
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine?
4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine has a molecular weight of 337.26 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]morpholine is sourced from PubChem (CID 2804028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).