2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile

C12H12FN3O — CID 43505949

IUPAC2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile
SMILESCC(O)c1ccc(N(CC#N)CC#N)c(F)c1
InChIInChI=1S/C12H12FN3O/c1-9(17)10-2-3-12(11(13)8-10)16(6-4-14)7-5-15/h2-3,8-9,17H,6-7H2,1H3
InChIKeyGHTGWXNQLZOOEK-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.73
Rot. Bonds4

About 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile

2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile (PubChem CID 43505949) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile
PubChem CID43505949
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile
SMILESCC(O)c1ccc(N(CC#N)CC#N)c(F)c1
InChIInChI=1S/C12H12FN3O/c1-9(17)10-2-3-12(11(13)8-10)16(6-4-14)7-5-15/h2-3,8-9,17H,6-7H2,1H3
InChIKeyGHTGWXNQLZOOEK-UHFFFAOYSA-N
XLogP1.73
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile?
The IUPAC name of 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile (CID 43505949) is 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile.
What is the SMILES notation for 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile?
The canonical SMILES for 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile is CC(O)c1ccc(N(CC#N)CC#N)c(F)c1.
What is the InChIKey of 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile?
The InChIKey is GHTGWXNQLZOOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-9(17)10-2-3-12(11(13)8-10)16(6-4-14)7-5-15/h2-3,8-9,17H,6-7H2,1H3.
What are the key properties of 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile?
2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile has a molecular weight of 233.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyanomethyl)-2-fluoro-4-(1-hydroxyethyl)anilino]acetonitrile is sourced from PubChem (CID 43505949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).