4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine

C20H19Cl2F4NO2 — CID 72694622

IUPAC4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine
SMILESCN1CCC(OC(c2ccc(Cl)c(Cl)c2)c2cc(OC(F)(F)F)ccc2F)CC1
InChIInChI=1S/C20H19Cl2F4NO2/c1-27-8-6-13(7-9-27)28-19(12-2-4-16(21)17(22)10-12)15-11-14(3-5-18(15)23)29-20(24,25)26/h2-5,10-11,13,19H,6-9H2,1H3
InChIKeyPINWPWWKEBJZLD-UHFFFAOYSA-N
MW452.28 g/mol
LogP6.23
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine

4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine (PubChem CID 72694622) has the molecular formula C20H19Cl2F4NO2 and a molecular weight of 452.28 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine
PubChem CID72694622
Molecular FormulaC20H19Cl2F4NO2
Molecular Weight452.28 g/mol
Exact Mass451.07
IUPAC Name4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine
SMILESCN1CCC(OC(c2ccc(Cl)c(Cl)c2)c2cc(OC(F)(F)F)ccc2F)CC1
InChIInChI=1S/C20H19Cl2F4NO2/c1-27-8-6-13(7-9-27)28-19(12-2-4-16(21)17(22)10-12)15-11-14(3-5-18(15)23)29-20(24,25)26/h2-5,10-11,13,19H,6-9H2,1H3
InChIKeyPINWPWWKEBJZLD-UHFFFAOYSA-N
XLogP6.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine?
The IUPAC name of 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine (CID 72694622) is 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine?
The canonical SMILES for 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine is CN1CCC(OC(c2ccc(Cl)c(Cl)c2)c2cc(OC(F)(F)F)ccc2F)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine?
The InChIKey is PINWPWWKEBJZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F4NO2/c1-27-8-6-13(7-9-27)28-19(12-2-4-16(21)17(22)10-12)15-11-14(3-5-18(15)23)29-20(24,25)26/h2-5,10-11,13,19H,6-9H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine?
4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine has a molecular weight of 452.28 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine is sourced from PubChem (CID 72694622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).