2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile

C13H6BrF2N — CID 11483246

IUPAC2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Br)ccc1F
InChIInChI=1S/C13H6BrF2N/c14-9-4-5-11(15)10(6-9)13-8(7-17)2-1-3-12(13)16/h1-6H
InChIKeyMMTSYLQBJKCUQH-UHFFFAOYSA-N
MW294.10 g/mol
LogP4.27
Rot. Bonds1

About 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile

2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile (PubChem CID 11483246) has the molecular formula C13H6BrF2N and a molecular weight of 294.10 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile
PubChem CID11483246
Molecular FormulaC13H6BrF2N
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Br)ccc1F
InChIInChI=1S/C13H6BrF2N/c14-9-4-5-11(15)10(6-9)13-8(7-17)2-1-3-12(13)16/h1-6H
InChIKeyMMTSYLQBJKCUQH-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile (CID 11483246) is 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile is N#Cc1cccc(F)c1-c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile?
The InChIKey is MMTSYLQBJKCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2N/c14-9-4-5-11(15)10(6-9)13-8(7-17)2-1-3-12(13)16/h1-6H.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile?
2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile has a molecular weight of 294.10 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile is sourced from PubChem (CID 11483246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).