2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile

C13H13FN2 — CID 13186707

IUPAC2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CC3CC(C2)[C@H](F)C1C3
InChIInChI=1S/C13H13FN2/c14-13-9-2-7-1-8(4-9)12(11(13)3-7)10(5-15)6-16/h7-9,11,13H,1-4H2/t7?,8?,9?,11?,13-/m0/s1
InChIKeyGDJAUOMHBQDUSE-WDJYBSBRSA-N
MW216.26 g/mol
LogP2.73
Rot. Bonds

About 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile

2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile (PubChem CID 13186707) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile
PubChem CID13186707
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CC3CC(C2)[C@H](F)C1C3
InChIInChI=1S/C13H13FN2/c14-13-9-2-7-1-8(4-9)12(11(13)3-7)10(5-15)6-16/h7-9,11,13H,1-4H2/t7?,8?,9?,11?,13-/m0/s1
InChIKeyGDJAUOMHBQDUSE-WDJYBSBRSA-N
XLogP2.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile?
The IUPAC name of 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile (CID 13186707) is 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile.
What is the SMILES notation for 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile?
The canonical SMILES for 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile is N#CC(C#N)=C1C2CC3CC(C2)[C@H](F)C1C3.
What is the InChIKey of 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile?
The InChIKey is GDJAUOMHBQDUSE-WDJYBSBRSA-N. The full InChI is InChI=1S/C13H13FN2/c14-13-9-2-7-1-8(4-9)12(11(13)3-7)10(5-15)6-16/h7-9,11,13H,1-4H2/t7?,8?,9?,11?,13-/m0/s1.
What are the key properties of 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile?
2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile has a molecular weight of 216.26 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-fluoro-2-adamantylidene]propanedinitrile is sourced from PubChem (CID 13186707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).