4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine

C15H17ClF3NO — CID 11638324

IUPAC4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine
SMILESC=CCN1CCC(c2cccc(OC(F)(F)F)c2Cl)CC1
InChIInChI=1S/C15H17ClF3NO/c1-2-8-20-9-6-11(7-10-20)12-4-3-5-13(14(12)16)21-15(17,18)19/h2-5,11H,1,6-10H2
InChIKeyLPEDQSYLSIRSPG-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.60
Rot. Bonds4

About 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine

4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine (PubChem CID 11638324) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine
PubChem CID11638324
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine
SMILESC=CCN1CCC(c2cccc(OC(F)(F)F)c2Cl)CC1
InChIInChI=1S/C15H17ClF3NO/c1-2-8-20-9-6-11(7-10-20)12-4-3-5-13(14(12)16)21-15(17,18)19/h2-5,11H,1,6-10H2
InChIKeyLPEDQSYLSIRSPG-UHFFFAOYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.60
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 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine?
The IUPAC name of 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine (CID 11638324) is 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine.
What is the SMILES notation for 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine?
The canonical SMILES for 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine is C=CCN1CCC(c2cccc(OC(F)(F)F)c2Cl)CC1.
What is the InChIKey of 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine?
The InChIKey is LPEDQSYLSIRSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-2-8-20-9-6-11(7-10-20)12-4-3-5-13(14(12)16)21-15(17,18)19/h2-5,11H,1,6-10H2.
What are the key properties of 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine?
4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine has a molecular weight of 319.75 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-prop-2-enylpiperidine is sourced from PubChem (CID 11638324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).