[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine

C21H20F6N2O2 — CID 162581452

IUPAC[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine
SMILES[H]/N=C/c1ccc(OCC(CCC)Oc2ccc(/C=N/[H])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H20F6N2O2/c1-2-3-17(31-16-7-5-14(11-29)19(9-16)21(25,26)27)12-30-15-6-4-13(10-28)18(8-15)20(22,23)24/h4-11,17,28-29H,2-3,12H2,1H3/b28-10+,29-11+
InChIKeyNTYCGFZEEAPLHW-ADJYCOIBSA-N
MW446.39 g/mol
LogP6.35
Rot. Bonds9

About [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine

[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine (PubChem CID 162581452) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine
PubChem CID162581452
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine
SMILES[H]/N=C/c1ccc(OCC(CCC)Oc2ccc(/C=N/[H])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H20F6N2O2/c1-2-3-17(31-16-7-5-14(11-29)19(9-16)21(25,26)27)12-30-15-6-4-13(10-28)18(8-15)20(22,23)24/h4-11,17,28-29H,2-3,12H2,1H3/b28-10+,29-11+
InChIKeyNTYCGFZEEAPLHW-ADJYCOIBSA-N
XLogP6.35
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 162581453
5-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentan-1-ol
CID 152998795
4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 143126220
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propylpentan-1-amine
CID 102747436
N'-hydroxy-5-(2-methylpentoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103283898
1-ethenyl-4-propan-2-yloxy-2-(trifluoromethyl)benzene
CID 175665810
4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847
5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide
CID 102982109
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 162581460

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine (CID 162581452) is [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine is [H]/N=C/c1ccc(OCC(CCC)Oc2ccc(/C=N/[H])c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine?
The InChIKey is NTYCGFZEEAPLHW-ADJYCOIBSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c1-2-3-17(31-16-7-5-14(11-29)19(9-16)21(25,26)27)12-30-15-6-4-13(10-28)18(8-15)20(22,23)24/h4-11,17,28-29H,2-3,12H2,1H3/b28-10+,29-11+.
What are the key properties of [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine?
[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine has a molecular weight of 446.39 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 162581452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).