4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile

C13H7BrClFN2 — CID 63510761

IUPAC4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(F)cc2Br)c(Cl)c1
InChIInChI=1S/C13H7BrClFN2/c14-10-6-9(16)2-4-12(10)18-13-3-1-8(7-17)5-11(13)15/h1-6,18H
InChIKeyAFKHCJDLSGLVLC-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.86
Rot. Bonds2

About 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile

4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile (PubChem CID 63510761) has the molecular formula C13H7BrClFN2 and a molecular weight of 325.57 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
PubChem CID63510761
Molecular FormulaC13H7BrClFN2
Molecular Weight325.57 g/mol
Exact Mass323.95
IUPAC Name4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(F)cc2Br)c(Cl)c1
InChIInChI=1S/C13H7BrClFN2/c14-10-6-9(16)2-4-12(10)18-13-3-1-8(7-17)5-11(13)15/h1-6,18H
InChIKeyAFKHCJDLSGLVLC-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-4-fluoroanilino)benzonitrile
CID 28939526
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
CID 81283463
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63510677
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
2-(2,4-dichloroanilino)-5-fluorobenzonitrile
CID 63668512
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile (CID 63510761) is 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile is N#Cc1ccc(Nc2ccc(F)cc2Br)c(Cl)c1.
What is the InChIKey of 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile?
The InChIKey is AFKHCJDLSGLVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2/c14-10-6-9(16)2-4-12(10)18-13-3-1-8(7-17)5-11(13)15/h1-6,18H.
What are the key properties of 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile?
4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile has a molecular weight of 325.57 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile is sourced from PubChem (CID 63510761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).