3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile

C15H12FIN2 — CID 79769594

IUPAC3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1ccc(F)cc1I)c1ccccc1
InChIInChI=1S/C15H12FIN2/c16-12-6-7-15(13(17)10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14,19H,8H2
InChIKeyQEGSNAWBQZPHBT-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.50
Rot. Bonds4

About 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile

3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile (PubChem CID 79769594) has the molecular formula C15H12FIN2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
PubChem CID79769594
Molecular FormulaC15H12FIN2
Molecular Weight366.18 g/mol
Exact Mass366.00
IUPAC Name3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1ccc(F)cc1I)c1ccccc1
InChIInChI=1S/C15H12FIN2/c16-12-6-7-15(13(17)10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14,19H,8H2
InChIKeyQEGSNAWBQZPHBT-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-iodo-N-(1-phenylpentyl)aniline
CID 79769469
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
CID 82707931
3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
CID 62778870
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
4-fluoro-N-[1-(2-fluorophenyl)propyl]-2-iodoaniline
CID 112677053
3-(2-ethoxyanilino)-3-phenylpropanenitrile
CID 62778692
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile (CID 79769594) is 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile is N#CCC(Nc1ccc(F)cc1I)c1ccccc1.
What is the InChIKey of 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile?
The InChIKey is QEGSNAWBQZPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN2/c16-12-6-7-15(13(17)10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14,19H,8H2.
What are the key properties of 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile?
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile has a molecular weight of 366.18 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 79769594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).