2-amino-5-bromo-3-chloro-6-fluorobenzonitrile

C7H3BrClFN2 — CID 26598329

IUPAC2-amino-5-bromo-3-chloro-6-fluorobenzonitrile
SMILESN#Cc1c(N)c(Cl)cc(Br)c1F
InChIInChI=1S/C7H3BrClFN2/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1H,12H2
InChIKeyIRFNZWZNSTWZMB-UHFFFAOYSA-N
MW249.47 g/mol
LogP2.70
Rot. Bonds

About 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile

2-amino-5-bromo-3-chloro-6-fluorobenzonitrile (PubChem CID 26598329) has the molecular formula C7H3BrClFN2 and a molecular weight of 249.47 g/mol. Its IUPAC name is 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-3-chloro-6-fluorobenzonitrile
PubChem CID26598329
Molecular FormulaC7H3BrClFN2
Molecular Weight249.47 g/mol
Exact Mass247.92
IUPAC Name2-amino-5-bromo-3-chloro-6-fluorobenzonitrile
SMILESN#Cc1c(N)c(Cl)cc(Br)c1F
InChIInChI=1S/C7H3BrClFN2/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1H,12H2
InChIKeyIRFNZWZNSTWZMB-UHFFFAOYSA-N
XLogP2.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-chloro-6-methylaniline
CID 2769626
4-Bromo-2-chloro-6-(trifluoromethyl)aniline
CID 16217937
2-Amino-3-bromo-5-chlorobenzonitrile
CID 20455361
2-Amino-5-bromo-3-chlorobenzonitrile
CID 26598311
4-Bromo-2-chloro-6-methylaniline hydrochloride
CID 42960873
4-Bromo-2-chloro-3-fluoro-6-methylaniline
CID 116463587
4-Bromo-2-chloro-6-(fluoromethyl)aniline
CID 117980499
6-Bromo-4-chloro-3-fluoro-2-methylaniline
CID 134367987
2-Amino-4-bromo-3-chloro-6-fluoro-benzonitrile
CID 142468973
4-Bromo-6-chloro-3-fluoro-2-methylaniline
CID 155161684
2-Amino-4-bromo-5-chloro-3-fluorobenzonitrile
CID 162343498
4-Bromo-2-chloro-6-ethynylaniline
CID 130119230

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile?
The IUPAC name of 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile (CID 26598329) is 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile.
What is the SMILES notation for 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile?
The canonical SMILES for 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile is N#Cc1c(N)c(Cl)cc(Br)c1F.
What is the InChIKey of 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile?
The InChIKey is IRFNZWZNSTWZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClFN2/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1H,12H2.
What are the key properties of 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile?
2-amino-5-bromo-3-chloro-6-fluorobenzonitrile has a molecular weight of 249.47 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-chloro-6-fluorobenzonitrile is sourced from PubChem (CID 26598329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).