1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine

C20H24F6N2 — CID 123842321

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine
SMILESC/C(=N\C1CCCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H24F6N2/c1-13(27-17-6-2-3-7-18(17)28-10-4-5-11-28)15-9-8-14(19(21,22)23)12-16(15)20(24,25)26/h8-9,12,17-18H,2-7,10-11H2,1H3/b27-13+
InChIKeyZGACNEMPGSBBLE-UVHMKAGCSA-N
MW406.41 g/mol
LogP5.94
Rot. Bonds3

About 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine

1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine (PubChem CID 123842321) has the molecular formula C20H24F6N2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine
PubChem CID123842321
Molecular FormulaC20H24F6N2
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine
SMILESC/C(=N\C1CCCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H24F6N2/c1-13(27-17-6-2-3-7-18(17)28-10-4-5-11-28)15-9-8-14(19(21,22)23)12-16(15)20(24,25)26/h8-9,12,17-18H,2-7,10-11H2,1H3/b27-13+
InChIKeyZGACNEMPGSBBLE-UVHMKAGCSA-N
XLogP5.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine (CID 123842321) is 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine is C/C(=N\C1CCCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine?
The InChIKey is ZGACNEMPGSBBLE-UVHMKAGCSA-N. The full InChI is InChI=1S/C20H24F6N2/c1-13(27-17-6-2-3-7-18(17)28-10-4-5-11-28)15-9-8-14(19(21,22)23)12-16(15)20(24,25)26/h8-9,12,17-18H,2-7,10-11H2,1H3/b27-13+.
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine?
1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine has a molecular weight of 406.41 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine is sourced from PubChem (CID 123842321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).