N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine

C21H23F3N2O — CID 51039122

IUPACN-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(Oc2cccc(C(F)(F)F)c2)c(C)cc1/N=C/N1CCCCC1
InChIInChI=1S/C21H23F3N2O/c1-15-12-20(27-18-8-6-7-17(13-18)21(22,23)24)16(2)11-19(15)25-14-26-9-4-3-5-10-26/h6-8,11-14H,3-5,9-10H2,1-2H3/b25-14+
InChIKeyOKAQVBDZSOIEDK-AFUMVMLFSA-N
MW376.42 g/mol
LogP6.26
Rot. Bonds4

About N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine

N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine (PubChem CID 51039122) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine.

Molecular Properties

Compound NameN-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine
PubChem CID51039122
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(Oc2cccc(C(F)(F)F)c2)c(C)cc1/N=C/N1CCCCC1
InChIInChI=1S/C21H23F3N2O/c1-15-12-20(27-18-8-6-7-17(13-18)21(22,23)24)16(2)11-19(15)25-14-26-9-4-3-5-10-26/h6-8,11-14H,3-5,9-10H2,1-2H3/b25-14+
InChIKeyOKAQVBDZSOIEDK-AFUMVMLFSA-N
XLogP6.26
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine?
The IUPAC name of N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine (CID 51039122) is N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine.
What is the SMILES notation for N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine?
The canonical SMILES for N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine is Cc1cc(Oc2cccc(C(F)(F)F)c2)c(C)cc1/N=C/N1CCCCC1.
What is the InChIKey of N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine?
The InChIKey is OKAQVBDZSOIEDK-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-15-12-20(27-18-8-6-7-17(13-18)21(22,23)24)16(2)11-19(15)25-14-26-9-4-3-5-10-26/h6-8,11-14H,3-5,9-10H2,1-2H3/b25-14+.
What are the key properties of N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine?
N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine has a molecular weight of 376.42 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine is sourced from PubChem (CID 51039122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).