2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile

C15H15FN2O2 — CID 138984716

IUPAC2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile
SMILESC=C[C@](F)(c1ccccc1C)C(C#N)(C#N)OCOC
InChIInChI=1S/C15H15FN2O2/c1-4-15(16,13-8-6-5-7-12(13)2)14(9-17,10-18)20-11-19-3/h4-8H,1,11H2,2-3H3/t15-/m0/s1
InChIKeyIBTJTXWXLRPICY-HNNXBMFYSA-N
MW274.30 g/mol
LogP2.75
Rot. Bonds6

About 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile

2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile (PubChem CID 138984716) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile.

Molecular Properties

Compound Name2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile
PubChem CID138984716
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile
SMILESC=C[C@](F)(c1ccccc1C)C(C#N)(C#N)OCOC
InChIInChI=1S/C15H15FN2O2/c1-4-15(16,13-8-6-5-7-12(13)2)14(9-17,10-18)20-11-19-3/h4-8H,1,11H2,2-3H3/t15-/m0/s1
InChIKeyIBTJTXWXLRPICY-HNNXBMFYSA-N
XLogP2.75
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The IUPAC name of 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile (CID 138984716) is 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile.
What is the SMILES notation for 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The canonical SMILES for 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile is C=C[C@](F)(c1ccccc1C)C(C#N)(C#N)OCOC.
What is the InChIKey of 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The InChIKey is IBTJTXWXLRPICY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-4-15(16,13-8-6-5-7-12(13)2)14(9-17,10-18)20-11-19-3/h4-8H,1,11H2,2-3H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile has a molecular weight of 274.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile is sourced from PubChem (CID 138984716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).