4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile

C21H11Cl2F3N2O2 — CID 2797722

IUPAC4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)F)cc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C21H11Cl2F3N2O2/c22-15-7-13(20(29)17(23)9-15)11-28-18-8-14(21(24,25)26)3-6-19(18)30-16-4-1-12(10-27)2-5-16/h1-9,11,29H/b28-11+
InChIKeyBPJRDBPYXYQDKC-IPBVOBEMSA-N
MW451.23 g/mol
LogP7.13
Rot. Bonds4

About 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile

4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 2797722) has the molecular formula C21H11Cl2F3N2O2 and a molecular weight of 451.23 g/mol. Its IUPAC name is 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID2797722
Molecular FormulaC21H11Cl2F3N2O2
Molecular Weight451.23 g/mol
Exact Mass450.01
IUPAC Name4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)F)cc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C21H11Cl2F3N2O2/c22-15-7-13(20(29)17(23)9-15)11-28-18-8-14(21(24,25)26)3-6-19(18)30-16-4-1-12(10-27)2-5-16/h1-9,11,29H/b28-11+
InChIKeyBPJRDBPYXYQDKC-IPBVOBEMSA-N
XLogP7.13
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.23
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile (CID 2797722) is 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is BPJRDBPYXYQDKC-IPBVOBEMSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O2/c22-15-7-13(20(29)17(23)9-15)11-28-18-8-14(21(24,25)26)3-6-19(18)30-16-4-1-12(10-27)2-5-16/h1-9,11,29H/b28-11+.
What are the key properties of 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile?
4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 451.23 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 2797722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).