2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile

C20H24FN — CID 58840005

IUPAC2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile
SMILES[2H]C1([2H])CC2CC(c3ccc(C#N)c(F)c3)CCC2C([2H])([2H])C1/C=C/C
InChIInChI=1S/C20H24FN/c1-2-3-14-4-5-16-11-17(7-6-15(16)10-14)18-8-9-19(13-22)20(21)12-18/h2-3,8-9,12,14-17H,4-7,10-11H2,1H3/b3-2+/i4D2,10D2
InChIKeyADQKJVDNHGPKKD-MRZWMYJYSA-N
MW301.44 g/mol
LogP5.57
Rot. Bonds2

About 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile

2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile (PubChem CID 58840005) has the molecular formula C20H24FN and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile
PubChem CID58840005
Molecular FormulaC20H24FN
Molecular Weight301.44 g/mol
Exact Mass301.21
IUPAC Name2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile
SMILES[2H]C1([2H])CC2CC(c3ccc(C#N)c(F)c3)CCC2C([2H])([2H])C1/C=C/C
InChIInChI=1S/C20H24FN/c1-2-3-14-4-5-16-11-17(7-6-15(16)10-14)18-8-9-19(13-22)20(21)12-18/h2-3,8-9,12,14-17H,4-7,10-11H2,1H3/b3-2+/i4D2,10D2
InChIKeyADQKJVDNHGPKKD-MRZWMYJYSA-N
XLogP5.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile with MolForge

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Related Compounds

4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
CID 58839698
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
2,6-difluoro-4-[1,3,3-trideuterio-6-[(E)-prop-1-enyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzonitrile
CID 58840162
2,6-difluoro-4-(1,3,3-trideuterio-6-prop-1-enyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)benzonitrile
CID 91060252
2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868546
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467
3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile
CID 22967474
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867180
2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868059
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile (CID 58840005) is 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile is [2H]C1([2H])CC2CC(c3ccc(C#N)c(F)c3)CCC2C([2H])([2H])C1/C=C/C.
What is the InChIKey of 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile?
The InChIKey is ADQKJVDNHGPKKD-MRZWMYJYSA-N. The full InChI is InChI=1S/C20H24FN/c1-2-3-14-4-5-16-11-17(7-6-15(16)10-14)18-8-9-19(13-22)20(21)12-18/h2-3,8-9,12,14-17H,4-7,10-11H2,1H3/b3-2+/i4D2,10D2.
What are the key properties of 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile?
2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile has a molecular weight of 301.44 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 58840005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).