1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H11FI2N4O — CID 91970257

IUPAC1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESFc1ccccc1COc1c(I)cc(C=Nn2cnnc2)cc1I
InChIInChI=1S/C16H11FI2N4O/c17-13-4-2-1-3-12(13)8-24-16-14(18)5-11(6-15(16)19)7-22-23-9-20-21-10-23/h1-7,9-10H,8H2
InChIKeyQEVYFPIGXUNTBR-UHFFFAOYSA-N
MW548.10 g/mol
LogP4.09
Rot. Bonds5

About 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 91970257) has the molecular formula C16H11FI2N4O and a molecular weight of 548.10 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID91970257
Molecular FormulaC16H11FI2N4O
Molecular Weight548.10 g/mol
Exact Mass547.90
IUPAC Name1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESFc1ccccc1COc1c(I)cc(C=Nn2cnnc2)cc1I
InChIInChI=1S/C16H11FI2N4O/c17-13-4-2-1-3-12(13)8-24-16-14(18)5-11(6-15(16)19)7-22-23-9-20-21-10-23/h1-7,9-10H,8H2
InChIKeyQEVYFPIGXUNTBR-UHFFFAOYSA-N
XLogP4.09
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.10
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
CID 5348924
(1R,2S,6R,7R)-4-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408740
5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601500
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663705
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126085487
(E)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6860105
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126080640
1-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3988071
(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140702
N-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3537534
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
N-(2,4-dimethylphenyl)-1-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126219375

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 91970257) is 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine is Fc1ccccc1COc1c(I)cc(C=Nn2cnnc2)cc1I.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is QEVYFPIGXUNTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FI2N4O/c17-13-4-2-1-3-12(13)8-24-16-14(18)5-11(6-15(16)19)7-22-23-9-20-21-10-23/h1-7,9-10H,8H2.
What are the key properties of 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 548.10 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 91970257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).