1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine

C16H18F6INO2 — CID 176508075

IUPAC1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine
SMILESCOc1cc(CN2CCCC(C(F)(F)F)C2)cc(I)c1OCC(F)(F)F
InChIInChI=1S/C16H18F6INO2/c1-25-13-6-10(5-12(23)14(13)26-9-15(17,18)19)7-24-4-2-3-11(8-24)16(20,21)22/h5-6,11H,2-4,7-9H2,1H3
InChIKeyYPTBZHIRJFQTJR-UHFFFAOYSA-N
MW497.22 g/mol
LogP5.02
Rot. Bonds5

About 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine

1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine (PubChem CID 176508075) has the molecular formula C16H18F6INO2 and a molecular weight of 497.22 g/mol. Its IUPAC name is 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine
PubChem CID176508075
Molecular FormulaC16H18F6INO2
Molecular Weight497.22 g/mol
Exact Mass497.03
IUPAC Name1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine
SMILESCOc1cc(CN2CCCC(C(F)(F)F)C2)cc(I)c1OCC(F)(F)F
InChIInChI=1S/C16H18F6INO2/c1-25-13-6-10(5-12(23)14(13)26-9-15(17,18)19)7-24-4-2-3-11(8-24)16(20,21)22/h5-6,11H,2-4,7-9H2,1H3
InChIKeyYPTBZHIRJFQTJR-UHFFFAOYSA-N
XLogP5.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.22
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine (CID 176508075) is 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine is COc1cc(CN2CCCC(C(F)(F)F)C2)cc(I)c1OCC(F)(F)F.
What is the InChIKey of 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is YPTBZHIRJFQTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6INO2/c1-25-13-6-10(5-12(23)14(13)26-9-15(17,18)19)7-24-4-2-3-11(8-24)16(20,21)22/h5-6,11H,2-4,7-9H2,1H3.
What are the key properties of 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine?
1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 497.22 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 176508075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).