(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine

C24H27ClF3NO — CID 88957384

IUPAC(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine
SMILESCCC/C(=N\OCc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H27ClF3NO/c1-2-6-23(21-15-20(25)13-14-22(21)24(26,27)28)29-30-16-17-9-11-19(12-10-17)18-7-4-3-5-8-18/h9-15,18H,2-8,16H2,1H3/b29-23+
InChIKeyBPGMXYIRKXPVIB-BYNJWEBRSA-N
MW437.93 g/mol
LogP8.13
Rot. Bonds7

About (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine

(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine (PubChem CID 88957384) has the molecular formula C24H27ClF3NO and a molecular weight of 437.93 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine
PubChem CID88957384
Molecular FormulaC24H27ClF3NO
Molecular Weight437.93 g/mol
Exact Mass437.17
IUPAC Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine
SMILESCCC/C(=N\OCc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H27ClF3NO/c1-2-6-23(21-15-20(25)13-14-22(21)24(26,27)28)29-30-16-17-9-11-19(12-10-17)18-7-4-3-5-8-18/h9-15,18H,2-8,16H2,1H3/b29-23+
InChIKeyBPGMXYIRKXPVIB-BYNJWEBRSA-N
XLogP8.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 58.13
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]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine?
The IUPAC name of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine (CID 88957384) is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine.
What is the SMILES notation for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine?
The canonical SMILES for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine is CCC/C(=N\OCc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine?
The InChIKey is BPGMXYIRKXPVIB-BYNJWEBRSA-N. The full InChI is InChI=1S/C24H27ClF3NO/c1-2-6-23(21-15-20(25)13-14-22(21)24(26,27)28)29-30-16-17-9-11-19(12-10-17)18-7-4-3-5-8-18/h9-15,18H,2-8,16H2,1H3/b29-23+.
What are the key properties of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine?
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine has a molecular weight of 437.93 g/mol, XLogP of 8.13, 7 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]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine is sourced from PubChem (CID 88957384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).