2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile

C11H12ClFN2 — CID 112550244

IUPAC2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
SMILESCCN(CC#N)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFN2/c1-2-15(7-6-14)8-9-4-3-5-10(13)11(9)12/h3-5H,2,7-8H2,1H3
InChIKeySPLYWFCENTYCSS-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.82
Rot. Bonds4

About 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile

2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile (PubChem CID 112550244) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
PubChem CID112550244
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
SMILESCCN(CC#N)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFN2/c1-2-15(7-6-14)8-9-4-3-5-10(13)11(9)12/h3-5H,2,7-8H2,1H3
InChIKeySPLYWFCENTYCSS-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.82
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-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile (CID 112550244) is 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile is CCN(CC#N)Cc1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile?
The InChIKey is SPLYWFCENTYCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-2-15(7-6-14)8-9-4-3-5-10(13)11(9)12/h3-5H,2,7-8H2,1H3.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile?
2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile has a molecular weight of 226.68 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile is sourced from PubChem (CID 112550244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).