2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile

C13H9BrFN3 — CID 82014339

IUPAC2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1cc(Br)ccc1N
InChIInChI=1S/C13H9BrFN3/c14-9-1-3-11(17)13(6-9)18-12-4-2-10(15)5-8(12)7-16/h1-6,18H,17H2
InChIKeyDTQHDFWWVYLQQN-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.79
Rot. Bonds2

About 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile

2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile (PubChem CID 82014339) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
PubChem CID82014339
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1cc(Br)ccc1N
InChIInChI=1S/C13H9BrFN3/c14-9-1-3-11(17)13(6-9)18-12-4-2-10(15)5-8(12)7-16/h1-6,18H,17H2
InChIKeyDTQHDFWWVYLQQN-UHFFFAOYSA-N
XLogP3.79
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
2-N-(2,4-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 62376625
2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
2-(2-amino-4-methylanilino)-5-fluorobenzonitrile
CID 82013404
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-(2-bromoanilino)-5-fluorobenzonitrile
CID 55232513
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile?
The IUPAC name of 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile (CID 82014339) is 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Nc1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile?
The InChIKey is DTQHDFWWVYLQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-9-1-3-11(17)13(6-9)18-12-4-2-10(15)5-8(12)7-16/h1-6,18H,17H2.
What are the key properties of 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile?
2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile has a molecular weight of 306.14 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 82014339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).