2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile

C14H15FN2O — CID 126733705

IUPAC2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile
SMILESCO[C@@H](CC(C#N)C#N)[C@@H](C)c1ccccc1F
InChIInChI=1S/C14H15FN2O/c1-10(12-5-3-4-6-13(12)15)14(18-2)7-11(8-16)9-17/h3-6,10-11,14H,7H2,1-2H3/t10-,14-/m0/s1
InChIKeyZDRLHOKOFAHJAC-HZMBPMFUSA-N
MW246.28 g/mol
LogP3.00
Rot. Bonds5

About 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile

2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile (PubChem CID 126733705) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile
PubChem CID126733705
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile
SMILESCO[C@@H](CC(C#N)C#N)[C@@H](C)c1ccccc1F
InChIInChI=1S/C14H15FN2O/c1-10(12-5-3-4-6-13(12)15)14(18-2)7-11(8-16)9-17/h3-6,10-11,14H,7H2,1-2H3/t10-,14-/m0/s1
InChIKeyZDRLHOKOFAHJAC-HZMBPMFUSA-N
XLogP3.00
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile?
The IUPAC name of 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile (CID 126733705) is 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile.
What is the SMILES notation for 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile?
The canonical SMILES for 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile is CO[C@@H](CC(C#N)C#N)[C@@H](C)c1ccccc1F.
What is the InChIKey of 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile?
The InChIKey is ZDRLHOKOFAHJAC-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-10(12-5-3-4-6-13(12)15)14(18-2)7-11(8-16)9-17/h3-6,10-11,14H,7H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile?
2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile has a molecular weight of 246.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(2-fluorophenyl)-2-methoxybutyl]propanedinitrile is sourced from PubChem (CID 126733705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).