3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile

C13H17FN2O — CID 54988404

IUPAC3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(C(C)O)cc1F
InChIInChI=1S/C13H17FN2O/c1-3-16(8-4-7-15)13-6-5-11(10(2)17)9-12(13)14/h5-6,9-10,17H,3-4,8H2,1-2H3
InChIKeyITGQOLVTMFAJQZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.62
Rot. Bonds5

About 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile

3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile (PubChem CID 54988404) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile
PubChem CID54988404
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(C(C)O)cc1F
InChIInChI=1S/C13H17FN2O/c1-3-16(8-4-7-15)13-6-5-11(10(2)17)9-12(13)14/h5-6,9-10,17H,3-4,8H2,1-2H3
InChIKeyITGQOLVTMFAJQZ-UHFFFAOYSA-N
XLogP2.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile (CID 54988404) is 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile is CCN(CCC#N)c1ccc(C(C)O)cc1F.
What is the InChIKey of 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile?
The InChIKey is ITGQOLVTMFAJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-16(8-4-7-15)13-6-5-11(10(2)17)9-12(13)14/h5-6,9-10,17H,3-4,8H2,1-2H3.
What are the key properties of 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile?
3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-2-fluoro-4-(1-hydroxyethyl)anilino]propanenitrile is sourced from PubChem (CID 54988404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).