4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile

C13H7ClFIN2 — CID 114260128

IUPAC4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2cc(I)ccc2Cl)c(F)c1
InChIInChI=1S/C13H7ClFIN2/c14-10-3-2-9(16)6-13(10)18-12-4-1-8(7-17)5-11(12)15/h1-6,18H
InChIKeyOHGFEIYHQUQOQU-UHFFFAOYSA-N
MW372.57 g/mol
LogP4.70
Rot. Bonds2

About 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile

4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile (PubChem CID 114260128) has the molecular formula C13H7ClFIN2 and a molecular weight of 372.57 g/mol. Its IUPAC name is 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile
PubChem CID114260128
Molecular FormulaC13H7ClFIN2
Molecular Weight372.57 g/mol
Exact Mass371.93
IUPAC Name4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2cc(I)ccc2Cl)c(F)c1
InChIInChI=1S/C13H7ClFIN2/c14-10-3-2-9(16)6-13(10)18-12-4-1-8(7-17)5-11(12)15/h1-6,18H
InChIKeyOHGFEIYHQUQOQU-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-chloroanilino)-3-fluorobenzonitrile
CID 63511832
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 43657055
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
2-amino-3-(4-cyano-2-fluoroanilino)benzonitrile
CID 104716975
3-fluoro-4-iodobenzonitrile
CID 24721521
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
3-chloro-4-(2-chloro-5-methoxyanilino)benzonitrile
CID 55194800
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
4-chloro-3-iodobenzonitrile
CID 16659396

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile (CID 114260128) is 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile is N#Cc1ccc(Nc2cc(I)ccc2Cl)c(F)c1.
What is the InChIKey of 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile?
The InChIKey is OHGFEIYHQUQOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFIN2/c14-10-3-2-9(16)6-13(10)18-12-4-1-8(7-17)5-11(12)15/h1-6,18H.
What are the key properties of 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile?
4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile has a molecular weight of 372.57 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-iodoanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 114260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).