2-amino-3,6-difluoro-5-iodobenzonitrile

C7H3F2IN2 — CID 133054270

IUPAC2-amino-3,6-difluoro-5-iodobenzonitrile
SMILESN#Cc1c(N)c(F)cc(I)c1F
InChIInChI=1S/C7H3F2IN2/c8-4-1-5(10)6(9)3(2-11)7(4)12/h1H,12H2
InChIKeyWFRCGMISMMLKSN-UHFFFAOYSA-N
MW280.01 g/mol
LogP2.02
Rot. Bonds

About 2-amino-3,6-difluoro-5-iodobenzonitrile

2-amino-3,6-difluoro-5-iodobenzonitrile (PubChem CID 133054270) has the molecular formula C7H3F2IN2 and a molecular weight of 280.01 g/mol. Its IUPAC name is 2-amino-3,6-difluoro-5-iodobenzonitrile.

Molecular Properties

Compound Name2-amino-3,6-difluoro-5-iodobenzonitrile
PubChem CID133054270
Molecular FormulaC7H3F2IN2
Molecular Weight280.01 g/mol
Exact Mass279.93
IUPAC Name2-amino-3,6-difluoro-5-iodobenzonitrile
SMILESN#Cc1c(N)c(F)cc(I)c1F
InChIInChI=1S/C7H3F2IN2/c8-4-1-5(10)6(9)3(2-11)7(4)12/h1H,12H2
InChIKeyWFRCGMISMMLKSN-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_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-iodobenzonitrile
CID 19023068
4-amino-2,3,6-trifluorobenzonitrile
CID 141312081
2-fluoro-4,6-diiodobenzonitrile
CID 118997099
2-amino-3-bromo-4,6-difluorobenzonitrile
CID 102742071
2-amino-4,5-difluoro-3-iodobenzonitrile
CID 170358425
3-bromo-2,4,6-trifluorobenzonitrile
CID 117344080
2-cyano-3-fluoro-4-iodobenzamide
CID 171021891
4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 22971706
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
6-fluoro-2-iodo-3-sulfanylbenzonitrile
CID 171022244

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-difluoro-5-iodobenzonitrile?
The IUPAC name of 2-amino-3,6-difluoro-5-iodobenzonitrile (CID 133054270) is 2-amino-3,6-difluoro-5-iodobenzonitrile.
What is the SMILES notation for 2-amino-3,6-difluoro-5-iodobenzonitrile?
The canonical SMILES for 2-amino-3,6-difluoro-5-iodobenzonitrile is N#Cc1c(N)c(F)cc(I)c1F.
What is the InChIKey of 2-amino-3,6-difluoro-5-iodobenzonitrile?
The InChIKey is WFRCGMISMMLKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2IN2/c8-4-1-5(10)6(9)3(2-11)7(4)12/h1H,12H2.
What are the key properties of 2-amino-3,6-difluoro-5-iodobenzonitrile?
2-amino-3,6-difluoro-5-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-3,6-difluoro-5-iodobenzonitrile is sourced from PubChem (CID 133054270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).