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

C14H13FN2O2 — CID 138984595

IUPAC2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
SMILESC=C[C@](F)(c1ccccc1)C(C#N)(C#N)OCOC
InChIInChI=1S/C14H13FN2O2/c1-3-14(15,12-7-5-4-6-8-12)13(9-16,10-17)19-11-18-2/h3-8H,1,11H2,2H3/t14-/m0/s1
InChIKeyANNQNKWMVCKUII-AWEZNQCLSA-N
MW260.27 g/mol
LogP2.44
Rot. Bonds6

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

2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile (PubChem CID 138984595) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile.

Molecular Properties

Compound Name2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
PubChem CID138984595
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
SMILESC=C[C@](F)(c1ccccc1)C(C#N)(C#N)OCOC
InChIInChI=1S/C14H13FN2O2/c1-3-14(15,12-7-5-4-6-8-12)13(9-16,10-17)19-11-18-2/h3-8H,1,11H2,2H3/t14-/m0/s1
InChIKeyANNQNKWMVCKUII-AWEZNQCLSA-N
XLogP2.44
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.44
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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Related Compounds

2-Benzyl-2-tert-butylperoxypropanedinitrile
CID 71451640
3,3-Dimethoxy-2-phenylpropanenitrile
CID 20466424
4,4,4-Trifluoro-3,3-dimethoxy-2-phenylbutanenitrile
CID 2740509
4-(2,2-Diethoxyethyl)benzonitrile
CID 75478983
2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 138984659
2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 138984716
2-[(1S)-1-fluoro-1-phenylpropyl]-2-(methoxymethoxy)propanedinitrile
CID 138984966
1-Fluoro-4-[2-[(2-methylpropan-2-yl)oxymethoxy]ethyl]benzene
CID 155931180
2-[(1R)-1-fluoro-1-naphthalen-2-ylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 177852931
2-[(1R)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 177852932
[2-(Methoxymethoxy)-2-methylpropyl]benzene
CID 11805608
3,3-Dimethoxy-1-phenylcyclobutanecarbonitrile
CID 57725176

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The IUPAC name of 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile (CID 138984595) is 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile.
What is the SMILES notation for 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The canonical SMILES for 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile is C=C[C@](F)(c1ccccc1)C(C#N)(C#N)OCOC.
What is the InChIKey of 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The InChIKey is ANNQNKWMVCKUII-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-3-14(15,12-7-5-4-6-8-12)13(9-16,10-17)19-11-18-2/h3-8H,1,11H2,2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile has a molecular weight of 260.27 g/mol, XLogP of 2.44, 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-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile is sourced from PubChem (CID 138984595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).