(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine

C21H27ClF3NO — CID 88957494

IUPAC(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine
SMILESFC(F)(F)c1ccc(Cl)cc1/C(=N/OCC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H27ClF3NO/c22-17-11-12-19(21(23,24)25)18(13-17)20(16-9-5-2-6-10-16)26-27-14-15-7-3-1-4-8-15/h11-13,15-16H,1-10,14H2/b26-20+
InChIKeyYPFKIXKHBWNAFQ-LHLOQNFPSA-N
MW401.90 g/mol
LogP7.24
Rot. Bonds5

About (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine

(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine (PubChem CID 88957494) has the molecular formula C21H27ClF3NO and a molecular weight of 401.90 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine
PubChem CID88957494
Molecular FormulaC21H27ClF3NO
Molecular Weight401.90 g/mol
Exact Mass401.17
IUPAC Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine
SMILESFC(F)(F)c1ccc(Cl)cc1/C(=N/OCC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H27ClF3NO/c22-17-11-12-19(21(23,24)25)18(13-17)20(16-9-5-2-6-10-16)26-27-14-15-7-3-1-4-8-15/h11-13,15-16H,1-10,14H2/b26-20+
InChIKeyYPFKIXKHBWNAFQ-LHLOQNFPSA-N
XLogP7.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine?
The IUPAC name of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine (CID 88957494) is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine.
What is the SMILES notation for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine?
The canonical SMILES for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine is FC(F)(F)c1ccc(Cl)cc1/C(=N/OCC1CCCCC1)C1CCCCC1.
What is the InChIKey of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine?
The InChIKey is YPFKIXKHBWNAFQ-LHLOQNFPSA-N. The full InChI is InChI=1S/C21H27ClF3NO/c22-17-11-12-19(21(23,24)25)18(13-17)20(16-9-5-2-6-10-16)26-27-14-15-7-3-1-4-8-15/h11-13,15-16H,1-10,14H2/b26-20+.
What are the key properties of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine?
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine has a molecular weight of 401.90 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine is sourced from PubChem (CID 88957494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).