2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile

C12H14F2N2O — CID 67467507

IUPAC2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile
SMILESC[C@@](N)(c1ccccc1F)[C@H](F)COCC#N
InChIInChI=1S/C12H14F2N2O/c1-12(16,11(14)8-17-7-6-15)9-4-2-3-5-10(9)13/h2-5,11H,7-8,16H2,1H3/t11-,12-/m1/s1
InChIKeyHIDFFWPRGKUCBT-VXGBXAGGSA-N
MW240.25 g/mol
LogP1.88
Rot. Bonds5

About 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile

2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile (PubChem CID 67467507) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile
PubChem CID67467507
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile
SMILESC[C@@](N)(c1ccccc1F)[C@H](F)COCC#N
InChIInChI=1S/C12H14F2N2O/c1-12(16,11(14)8-17-7-6-15)9-4-2-3-5-10(9)13/h2-5,11H,7-8,16H2,1H3/t11-,12-/m1/s1
InChIKeyHIDFFWPRGKUCBT-VXGBXAGGSA-N
XLogP1.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile?
The IUPAC name of 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile (CID 67467507) is 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile.
What is the SMILES notation for 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile?
The canonical SMILES for 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile is C[C@@](N)(c1ccccc1F)[C@H](F)COCC#N.
What is the InChIKey of 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile?
The InChIKey is HIDFFWPRGKUCBT-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-12(16,11(14)8-17-7-6-15)9-4-2-3-5-10(9)13/h2-5,11H,7-8,16H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile?
2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile has a molecular weight of 240.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile is sourced from PubChem (CID 67467507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).