2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile

C9H8BrFN2 — CID 86663258

IUPAC2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile
SMILESCc1cc(F)c(Br)cc1NCC#N
InChIInChI=1S/C9H8BrFN2/c1-6-4-8(11)7(10)5-9(6)13-3-2-12/h4-5,13H,3H2,1H3
InChIKeyVYZGCIOJUCUEBK-UHFFFAOYSA-N
MW243.08 g/mol
LogP2.83
Rot. Bonds2

About 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile

2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile (PubChem CID 86663258) has the molecular formula C9H8BrFN2 and a molecular weight of 243.08 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile
PubChem CID86663258
Molecular FormulaC9H8BrFN2
Molecular Weight243.08 g/mol
Exact Mass241.99
IUPAC Name2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile
SMILESCc1cc(F)c(Br)cc1NCC#N
InChIInChI=1S/C9H8BrFN2/c1-6-4-8(11)7(10)5-9(6)13-3-2-12/h4-5,13H,3H2,1H3
InChIKeyVYZGCIOJUCUEBK-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile?
The IUPAC name of 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile (CID 86663258) is 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile is Cc1cc(F)c(Br)cc1NCC#N.
What is the InChIKey of 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile?
The InChIKey is VYZGCIOJUCUEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2/c1-6-4-8(11)7(10)5-9(6)13-3-2-12/h4-5,13H,3H2,1H3.
What are the key properties of 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile?
2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile has a molecular weight of 243.08 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-methylanilino)acetonitrile is sourced from PubChem (CID 86663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).