4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile

C13H7BrClFN2 — CID 114901396

IUPAC4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cccc(Cl)c1F
InChIInChI=1S/C13H7BrClFN2/c14-9-5-4-8(7-17)12(6-9)18-11-3-1-2-10(15)13(11)16/h1-6,18H
InChIKeyMMUVSTNIDVSCTN-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.86
Rot. Bonds2

About 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile

4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile (PubChem CID 114901396) has the molecular formula C13H7BrClFN2 and a molecular weight of 325.57 g/mol. Its IUPAC name is 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
PubChem CID114901396
Molecular FormulaC13H7BrClFN2
Molecular Weight325.57 g/mol
Exact Mass323.95
IUPAC Name4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cccc(Cl)c1F
InChIInChI=1S/C13H7BrClFN2/c14-9-5-4-8(7-17)12(6-9)18-11-3-1-2-10(15)13(11)16/h1-6,18H
InChIKeyMMUVSTNIDVSCTN-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

2-(3-chloro-2-fluoroanilino)-4-methylbenzonitrile
CID 63510091
4-chloro-2-(2,3-difluoroanilino)benzonitrile
CID 63093409
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
CID 107797069
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
CID 102815246
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
CID 114901487
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile?
The IUPAC name of 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile (CID 114901396) is 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile is N#Cc1ccc(Br)cc1Nc1cccc(Cl)c1F.
What is the InChIKey of 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile?
The InChIKey is MMUVSTNIDVSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2/c14-9-5-4-8(7-17)12(6-9)18-11-3-1-2-10(15)13(11)16/h1-6,18H.
What are the key properties of 4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile?
4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile 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-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile is sourced from PubChem (CID 114901396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).