2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile

C14H11BrFN3 — CID 115499190

IUPAC2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cc(Br)ccc2F)ccc1N
InChIInChI=1S/C14H11BrFN3/c15-11-1-3-13(16)10(5-11)8-19-12-2-4-14(18)9(6-12)7-17/h1-6,19H,8,18H2
InChIKeyRKYKINIKOOVJKP-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.65
Rot. Bonds3

About 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile

2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile (PubChem CID 115499190) has the molecular formula C14H11BrFN3 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
PubChem CID115499190
Molecular FormulaC14H11BrFN3
Molecular Weight320.17 g/mol
Exact Mass319.01
IUPAC Name2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cc(Br)ccc2F)ccc1N
InChIInChI=1S/C14H11BrFN3/c15-11-1-3-13(16)10(5-11)8-19-12-2-4-14(18)9(6-12)7-17/h1-6,19H,8,18H2
InChIKeyRKYKINIKOOVJKP-UHFFFAOYSA-N
XLogP3.65
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.65
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

4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
5-[(5-bromo-2-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839971
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
5-amino-2-[(5-bromo-2-fluorophenyl)methylamino]pyridine-3-carbonitrile
CID 61299853
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674318
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile (CID 115499190) is 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile is N#Cc1cc(NCc2cc(Br)ccc2F)ccc1N.
What is the InChIKey of 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile?
The InChIKey is RKYKINIKOOVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3/c15-11-1-3-13(16)10(5-11)8-19-12-2-4-14(18)9(6-12)7-17/h1-6,19H,8,18H2.
What are the key properties of 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile?
2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile has a molecular weight of 320.17 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 115499190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).