(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine

C19H14F9NO — CID 59021079

IUPAC(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H14F9NO/c1-2-16(29-30-10-11-3-5-12(6-4-11)17(20,21)22)14-8-7-13(18(23,24)25)9-15(14)19(26,27)28/h3-9H,2,10H2,1H3/b29-16+
InChIKeyDKPAQBQLIHNKIQ-MUFRIFMGSA-N
MW443.31 g/mol
LogP7.07
Rot. Bonds5

About (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine

(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine (PubChem CID 59021079) has the molecular formula C19H14F9NO and a molecular weight of 443.31 g/mol. Its IUPAC name is (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine.

Molecular Properties

Compound Name(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
PubChem CID59021079
Molecular FormulaC19H14F9NO
Molecular Weight443.31 g/mol
Exact Mass443.09
IUPAC Name(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H14F9NO/c1-2-16(29-30-10-11-3-5-12(6-4-11)17(20,21)22)14-8-7-13(18(23,24)25)9-15(14)19(26,27)28/h3-9H,2,10H2,1H3/b29-16+
InChIKeyDKPAQBQLIHNKIQ-MUFRIFMGSA-N
XLogP7.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 57.07
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-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
The IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine (CID 59021079) is (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine.
What is the SMILES notation for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
The canonical SMILES for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine is CC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
The InChIKey is DKPAQBQLIHNKIQ-MUFRIFMGSA-N. The full InChI is InChI=1S/C19H14F9NO/c1-2-16(29-30-10-11-3-5-12(6-4-11)17(20,21)22)14-8-7-13(18(23,24)25)9-15(14)19(26,27)28/h3-9H,2,10H2,1H3/b29-16+.
What are the key properties of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine has a molecular weight of 443.31 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine is sourced from PubChem (CID 59021079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).