N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine

C18H11F10NO — CID 123218226

IUPACN-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C18H11F10NO/c1-9(13-7-12(19)4-5-14(13)17(23,24)25)29-30-8-10-2-3-11(16(20,21)22)6-15(10)18(26,27)28/h2-7H,8H2,1H3
InChIKeyVIMDTCXLDCECQK-UHFFFAOYSA-N
MW447.27 g/mol
LogP6.82
Rot. Bonds4

About N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine

N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine (PubChem CID 123218226) has the molecular formula C18H11F10NO and a molecular weight of 447.27 g/mol. Its IUPAC name is N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound NameN-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine
PubChem CID123218226
Molecular FormulaC18H11F10NO
Molecular Weight447.27 g/mol
Exact Mass447.07
IUPAC NameN-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C18H11F10NO/c1-9(13-7-12(19)4-5-14(13)17(23,24)25)29-30-8-10-2-3-11(16(20,21)22)6-15(10)18(26,27)28/h2-7H,8H2,1H3
InChIKeyVIMDTCXLDCECQK-UHFFFAOYSA-N
XLogP6.82
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 56.82
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 N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine (CID 123218226) is N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine is CC(=NOCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is VIMDTCXLDCECQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F10NO/c1-9(13-7-12(19)4-5-14(13)17(23,24)25)29-30-8-10-2-3-11(16(20,21)22)6-15(10)18(26,27)28/h2-7H,8H2,1H3.
What are the key properties of N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine?
N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 447.27 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 123218226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).