4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile

C13H7BrClFN2 — CID 113295531

IUPAC4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cc2Cl)cc1F
InChIInChI=1S/C13H7BrClFN2/c14-9-2-4-13(11(15)5-9)18-10-3-1-8(7-17)12(16)6-10/h1-6,18H
InChIKeyLLQSNVCVVOUBEM-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.86
Rot. Bonds2

About 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile

4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile (PubChem CID 113295531) has the molecular formula C13H7BrClFN2 and a molecular weight of 325.57 g/mol. Its IUPAC name is 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
PubChem CID113295531
Molecular FormulaC13H7BrClFN2
Molecular Weight325.57 g/mol
Exact Mass323.95
IUPAC Name4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cc2Cl)cc1F
InChIInChI=1S/C13H7BrClFN2/c14-9-2-4-13(11(15)5-9)18-10-3-1-8(7-17)12(16)6-10/h1-6,18H
InChIKeyLLQSNVCVVOUBEM-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-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
CID 107933980
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
4-[(5-chloroquinolin-8-yl)amino]-2-fluorobenzonitrile
CID 116784522
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
4-(4-bromoanilino)-2,3-difluorobenzonitrile
CID 107933239
2-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 55195753

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile?
The IUPAC name of 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile (CID 113295531) is 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile is N#Cc1ccc(Nc2ccc(Br)cc2Cl)cc1F.
What is the InChIKey of 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile?
The InChIKey is LLQSNVCVVOUBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2/c14-9-2-4-13(11(15)5-9)18-10-3-1-8(7-17)12(16)6-10/h1-6,18H.
What are the key properties of 4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile?
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile 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-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 113295531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).