2-amino-4,5-difluoro-3-iodobenzonitrile

C7H3F2IN2 — CID 170358425

IUPAC2-amino-4,5-difluoro-3-iodobenzonitrile
SMILESN#Cc1cc(F)c(F)c(I)c1N
InChIInChI=1S/C7H3F2IN2/c8-4-1-3(2-11)7(12)6(10)5(4)9/h1H,12H2
InChIKeyNOAKSFKCOMUDII-UHFFFAOYSA-N
MW280.01 g/mol
LogP2.02
Rot. Bonds

About 2-amino-4,5-difluoro-3-iodobenzonitrile

2-amino-4,5-difluoro-3-iodobenzonitrile (PubChem CID 170358425) has the molecular formula C7H3F2IN2 and a molecular weight of 280.01 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-3-iodobenzonitrile.

Molecular Properties

Compound Name2-amino-4,5-difluoro-3-iodobenzonitrile
PubChem CID170358425
Molecular FormulaC7H3F2IN2
Molecular Weight280.01 g/mol
Exact Mass279.93
IUPAC Name2-amino-4,5-difluoro-3-iodobenzonitrile
SMILESN#Cc1cc(F)c(F)c(I)c1N
InChIInChI=1S/C7H3F2IN2/c8-4-1-3(2-11)7(12)6(10)5(4)9/h1H,12H2
InChIKeyNOAKSFKCOMUDII-UHFFFAOYSA-N
XLogP2.02
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.01
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-4,5-difluoro-3-iodobenzonitrile?
The IUPAC name of 2-amino-4,5-difluoro-3-iodobenzonitrile (CID 170358425) is 2-amino-4,5-difluoro-3-iodobenzonitrile.
What is the SMILES notation for 2-amino-4,5-difluoro-3-iodobenzonitrile?
The canonical SMILES for 2-amino-4,5-difluoro-3-iodobenzonitrile is N#Cc1cc(F)c(F)c(I)c1N.
What is the InChIKey of 2-amino-4,5-difluoro-3-iodobenzonitrile?
The InChIKey is NOAKSFKCOMUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2IN2/c8-4-1-3(2-11)7(12)6(10)5(4)9/h1H,12H2.
What are the key properties of 2-amino-4,5-difluoro-3-iodobenzonitrile?
2-amino-4,5-difluoro-3-iodobenzonitrile has a molecular weight of 280.01 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-difluoro-3-iodobenzonitrile is sourced from PubChem (CID 170358425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).