2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile

C14H10BrFN2 — CID 146004150

IUPAC2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile
SMILESN#CCN(c1ccccc1)c1cc(Br)ccc1F
InChIInChI=1S/C14H10BrFN2/c15-11-6-7-13(16)14(10-11)18(9-8-17)12-4-2-1-3-5-12/h1-7,10H,9H2
InChIKeyMNDODVWZWBPYEP-UHFFFAOYSA-N
MW305.15 g/mol
LogP4.25
Rot. Bonds3

About 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile

2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile (PubChem CID 146004150) has the molecular formula C14H10BrFN2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile.

Molecular Properties

Compound Name2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile
PubChem CID146004150
Molecular FormulaC14H10BrFN2
Molecular Weight305.15 g/mol
Exact Mass304.00
IUPAC Name2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile
SMILESN#CCN(c1ccccc1)c1cc(Br)ccc1F
InChIInChI=1S/C14H10BrFN2/c15-11-6-7-13(16)14(10-11)18(9-8-17)12-4-2-1-3-5-12/h1-7,10H,9H2
InChIKeyMNDODVWZWBPYEP-UHFFFAOYSA-N
XLogP4.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 54.25
H-Bond Donors ≤ 50
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-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile?
The IUPAC name of 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile (CID 146004150) is 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile.
What is the SMILES notation for 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile?
The canonical SMILES for 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile is N#CCN(c1ccccc1)c1cc(Br)ccc1F.
What is the InChIKey of 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile?
The InChIKey is MNDODVWZWBPYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2/c15-11-6-7-13(16)14(10-11)18(9-8-17)12-4-2-1-3-5-12/h1-7,10H,9H2.
What are the key properties of 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile?
2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile has a molecular weight of 305.15 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile is sourced from PubChem (CID 146004150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).