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

C13H6BrClFIN2 — CID 107635251

IUPAC2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)cc2I)c(F)c1Br
InChIInChI=1S/C13H6BrClFIN2/c14-12-7(6-18)1-3-11(13(12)16)19-10-4-2-8(15)5-9(10)17/h1-5,19H
InChIKeyCRFRAIXETGRSNC-UHFFFAOYSA-N
MW451.46 g/mol
LogP5.46
Rot. Bonds2

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

2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile (PubChem CID 107635251) has the molecular formula C13H6BrClFIN2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
PubChem CID107635251
Molecular FormulaC13H6BrClFIN2
Molecular Weight451.46 g/mol
Exact Mass449.84
IUPAC Name2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)cc2I)c(F)c1Br
InChIInChI=1S/C13H6BrClFIN2/c14-12-7(6-18)1-3-11(13(12)16)19-10-4-2-8(15)5-9(10)17/h1-5,19H
InChIKeyCRFRAIXETGRSNC-UHFFFAOYSA-N
XLogP5.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.46
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

2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-4-(2-bromo-6-fluoroanilino)-3-fluorobenzonitrile
CID 107600391
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
CID 107533400
4-chloro-2-(2,3-difluoroanilino)benzonitrile
CID 63093409
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
CID 107904996
5-fluoro-2-(4-fluoro-2-iodoanilino)benzonitrile
CID 79766541

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile (CID 107635251) is 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile is N#Cc1ccc(Nc2ccc(Cl)cc2I)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile?
The InChIKey is CRFRAIXETGRSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFIN2/c14-12-7(6-18)1-3-11(13(12)16)19-10-4-2-8(15)5-9(10)17/h1-5,19H.
What are the key properties of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile?
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile has a molecular weight of 451.46 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107635251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).