1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine

C20H12ClF3N2O3 — CID 126206232

IUPAC1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1/C=N/c1ccccc1
InChIInChI=1S/C20H12ClF3N2O3/c21-15-7-9-18(13(10-15)12-25-16-4-2-1-3-5-16)29-19-8-6-14(20(22,23)24)11-17(19)26(27)28/h1-12H/b25-12+
InChIKeyGPYGGELZJBLUAX-BRJLIKDPSA-N
MW420.77 g/mol
LogP6.81
Rot. Bonds5

About 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine

1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine (PubChem CID 126206232) has the molecular formula C20H12ClF3N2O3 and a molecular weight of 420.77 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine.

Molecular Properties

Compound Name1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
PubChem CID126206232
Molecular FormulaC20H12ClF3N2O3
Molecular Weight420.77 g/mol
Exact Mass420.05
IUPAC Name1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1/C=N/c1ccccc1
InChIInChI=1S/C20H12ClF3N2O3/c21-15-7-9-18(13(10-15)12-25-16-4-2-1-3-5-16)29-19-8-6-14(20(22,23)24)11-17(19)26(27)28/h1-12H/b25-12+
InChIKeyGPYGGELZJBLUAX-BRJLIKDPSA-N
XLogP6.81
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188
N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126206909
1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-N-phenylmethanimine
CID 154395079
(E)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126099304
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126221189
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
1-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126216100
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?
The IUPAC name of 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine (CID 126206232) is 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine.
What is the SMILES notation for 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?
The canonical SMILES for 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1/C=N/c1ccccc1.
What is the InChIKey of 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?
The InChIKey is GPYGGELZJBLUAX-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H12ClF3N2O3/c21-15-7-9-18(13(10-15)12-25-16-4-2-1-3-5-16)29-19-8-6-14(20(22,23)24)11-17(19)26(27)28/h1-12H/b25-12+.
What are the key properties of 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine?
1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine has a molecular weight of 420.77 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine is sourced from PubChem (CID 126206232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).