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

C20H23F2N — CID 91060252

IUPAC2,6-difluoro-4-(1,3,3-trideuterio-6-prop-1-enyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)benzonitrile
SMILES[2H]C1C2CCC(C=CC)CC2CC([2H])([2H])C1c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C20H23F2N/c1-2-3-13-4-5-15-9-16(7-6-14(15)8-13)17-10-19(21)18(12-23)20(22)11-17/h2-3,10-11,13-16H,4-9H2,1H3/i7D2,9D
InChIKeyRMLHUYJIKXZOMJ-DIJYJEBKSA-N
MW318.43 g/mol
LogP5.71
Rot. Bonds2

About 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

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 (PubChem CID 91060252) has the molecular formula C20H23F2N and a molecular weight of 318.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-difluoro-4-(1,3,3-trideuterio-6-prop-1-enyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)benzonitrile
PubChem CID91060252
Molecular FormulaC20H23F2N
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name2,6-difluoro-4-(1,3,3-trideuterio-6-prop-1-enyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)benzonitrile
SMILES[2H]C1C2CCC(C=CC)CC2CC([2H])([2H])C1c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C20H23F2N/c1-2-3-13-4-5-15-9-16(7-6-14(15)8-13)17-10-19(21)18(12-23)20(22)11-17/h2-3,10-11,13-16H,4-9H2,1H3/i7D2,9D
InChIKeyRMLHUYJIKXZOMJ-DIJYJEBKSA-N
XLogP5.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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-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
2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870239
2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384362
2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866710
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868610
4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139865096
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90721636
4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile
CID 173325637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1C2CCC(C=CC)CC2CC([2H])([2H])C1c1cc(F)c(C#N)c(F)c1.
What is the InChIKey of 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?
The InChIKey is RMLHUYJIKXZOMJ-DIJYJEBKSA-N. The full InChI is InChI=1S/C20H23F2N/c1-2-3-13-4-5-15-9-16(7-6-14(15)8-13)17-10-19(21)18(12-23)20(22)11-17/h2-3,10-11,13-16H,4-9H2,1H3/i7D2,9D.
What are the key properties of 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?
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 has a molecular weight of 318.43 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91060252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).