4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile

C15H12FIN2O — CID 106787689

IUPAC4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2ccc(F)cc2I)ccc1C#N
InChIInChI=1S/C15H12FIN2O/c1-20-15-6-10(2-3-11(15)8-18)9-19-14-5-4-12(16)7-13(14)17/h2-7,19H,9H2,1H3
InChIKeyFIVRLYBLUVNLIX-UHFFFAOYSA-N
MW382.18 g/mol
LogP3.92
Rot. Bonds4

About 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile

4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile (PubChem CID 106787689) has the molecular formula C15H12FIN2O and a molecular weight of 382.18 g/mol. Its IUPAC name is 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
PubChem CID106787689
Molecular FormulaC15H12FIN2O
Molecular Weight382.18 g/mol
Exact Mass382.00
IUPAC Name4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2ccc(F)cc2I)ccc1C#N
InChIInChI=1S/C15H12FIN2O/c1-20-15-6-10(2-3-11(15)8-18)9-19-14-5-4-12(16)7-13(14)17/h2-7,19H,9H2,1H3
InChIKeyFIVRLYBLUVNLIX-UHFFFAOYSA-N
XLogP3.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
CID 107904996
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile (CID 106787689) is 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile is COc1cc(CNc2ccc(F)cc2I)ccc1C#N.
What is the InChIKey of 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is FIVRLYBLUVNLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN2O/c1-20-15-6-10(2-3-11(15)8-18)9-19-14-5-4-12(16)7-13(14)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile?
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 382.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).