3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile

C16H11F3IN — CID 23316224

IUPAC3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1cccc(I)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3IN/c17-16(18,19)14-5-2-4-12(9-14)13(10-21)7-11-3-1-6-15(20)8-11/h1-6,8-9,13H,7H2
InChIKeySNONIUNIQWYRLI-UHFFFAOYSA-N
MW401.17 g/mol
LogP5.16
Rot. Bonds3

About 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile

3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 23316224) has the molecular formula C16H11F3IN and a molecular weight of 401.17 g/mol. Its IUPAC name is 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID23316224
Molecular FormulaC16H11F3IN
Molecular Weight401.17 g/mol
Exact Mass400.99
IUPAC Name3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1cccc(I)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3IN/c17-16(18,19)14-5-2-4-12(9-14)13(10-21)7-11-3-1-6-15(20)8-11/h1-6,8-9,13H,7H2
InChIKeySNONIUNIQWYRLI-UHFFFAOYSA-N
XLogP5.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.17
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
2-(2-hydroxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 55090776
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 43802593
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
1-(4-iodophenyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 115830875
[2-(4-iodophenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 105193885

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile (CID 23316224) is 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cc1cccc(I)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is SNONIUNIQWYRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3IN/c17-16(18,19)14-5-2-4-12(9-14)13(10-21)7-11-3-1-6-15(20)8-11/h1-6,8-9,13H,7H2.
What are the key properties of 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile?
3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 401.17 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 23316224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).