2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide

C12H14FN3O — CID 43567000

IUPAC2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FN3O/c1-2-16-12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyPMNKXQIVSUWILH-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide

2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide (PubChem CID 43567000) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
PubChem CID43567000
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FN3O/c1-2-16-12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyPMNKXQIVSUWILH-UHFFFAOYSA-N
XLogP0.92
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
CID 43566993
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
N-[(4-cyano-2-fluorophenyl)methyl]nonanamide
CID 63547890
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide (CID 43567000) is 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide is CCNC(=O)CNCc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide?
The InChIKey is PMNKXQIVSUWILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-16-12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide?
2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide has a molecular weight of 235.26 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide is sourced from PubChem (CID 43567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).