2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H8F5IN2 — CID 134122734

IUPAC2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cc(F)c(I)c(F)c1
InChIInChI=1S/C13H8F5IN2/c14-9-3-8(4-10(15)11(9)19)5-12(6-20,7-21)1-2-13(16,17)18/h3-4H,1-2,5H2
InChIKeyIKUZPQHGMJIRNX-UHFFFAOYSA-N
MW414.12 g/mol
LogP4.49
Rot. Bonds4

About 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 134122734) has the molecular formula C13H8F5IN2 and a molecular weight of 414.12 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID134122734
Molecular FormulaC13H8F5IN2
Molecular Weight414.12 g/mol
Exact Mass413.97
IUPAC Name2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cc(F)c(I)c(F)c1
InChIInChI=1S/C13H8F5IN2/c14-9-3-8(4-10(15)11(9)19)5-12(6-20,7-21)1-2-13(16,17)18/h3-4H,1-2,5H2
InChIKeyIKUZPQHGMJIRNX-UHFFFAOYSA-N
XLogP4.49
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 134122734) is 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1cc(F)c(I)c(F)c1.
What is the InChIKey of 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is IKUZPQHGMJIRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5IN2/c14-9-3-8(4-10(15)11(9)19)5-12(6-20,7-21)1-2-13(16,17)18/h3-4H,1-2,5H2.
What are the key properties of 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 414.12 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 134122734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).