2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile

C9H7F2IN2 — CID 166891206

IUPAC2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)I)cc1N
InChIInChI=1S/C9H7F2IN2/c10-9(11,12)7-2-1-6(3-4-13)8(14)5-7/h1-2,5H,3,14H2
InChIKeyTUZXXCHUDZVMCC-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.82
Rot. Bonds2

About 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile

2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile (PubChem CID 166891206) has the molecular formula C9H7F2IN2 and a molecular weight of 308.07 g/mol. Its IUPAC name is 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile
PubChem CID166891206
Molecular FormulaC9H7F2IN2
Molecular Weight308.07 g/mol
Exact Mass307.96
IUPAC Name2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)I)cc1N
InChIInChI=1S/C9H7F2IN2/c10-9(11,12)7-2-1-6(3-4-13)8(14)5-7/h1-2,5H,3,14H2
InChIKeyTUZXXCHUDZVMCC-UHFFFAOYSA-N
XLogP2.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile (CID 166891206) is 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile is N#CCc1ccc(C(F)(F)I)cc1N.
What is the InChIKey of 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile?
The InChIKey is TUZXXCHUDZVMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN2/c10-9(11,12)7-2-1-6(3-4-13)8(14)5-7/h1-2,5H,3,14H2.
What are the key properties of 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile?
2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile has a molecular weight of 308.07 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[difluoro(iodo)methyl]phenyl]acetonitrile is sourced from PubChem (CID 166891206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).