4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile

C13H6BrClF2N2 — CID 107933980

IUPAC4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)c(Br)c2)c(F)c1F
InChIInChI=1S/C13H6BrClF2N2/c14-9-5-8(2-3-10(9)15)19-11-4-1-7(6-18)12(16)13(11)17/h1-5,19H
InChIKeyFKXDBBAUPJGYPJ-UHFFFAOYSA-N
MW343.56 g/mol
LogP5.00
Rot. Bonds2

About 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile

4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile (PubChem CID 107933980) has the molecular formula C13H6BrClF2N2 and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
PubChem CID107933980
Molecular FormulaC13H6BrClF2N2
Molecular Weight343.56 g/mol
Exact Mass341.94
IUPAC Name4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)c(Br)c2)c(F)c1F
InChIInChI=1S/C13H6BrClF2N2/c14-9-5-8(2-3-10(9)15)19-11-4-1-7(6-18)12(16)13(11)17/h1-5,19H
InChIKeyFKXDBBAUPJGYPJ-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-methylanilino)-2,3-difluorobenzonitrile
CID 107933151
4-(4-bromoanilino)-2,3-difluorobenzonitrile
CID 107933239
3-(3-bromo-4-chloroanilino)pyridine-4-carbonitrile
CID 114287727
2,3-difluoro-4-(4-propan-2-ylanilino)benzonitrile
CID 107933203
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
CID 107790842
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-difluorobenzonitrile
CID 107933278
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
CID 107276295
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile (CID 107933980) is 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile is N#Cc1ccc(Nc2ccc(Cl)c(Br)c2)c(F)c1F.
What is the InChIKey of 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile?
The InChIKey is FKXDBBAUPJGYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2N2/c14-9-5-8(2-3-10(9)15)19-11-4-1-7(6-18)12(16)13(11)17/h1-5,19H.
What are the key properties of 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile?
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile has a molecular weight of 343.56 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).