2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile

C22H29F2N — CID 58839980

IUPAC2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
SMILES[2H]C1CC2CC(CCCCC)CCC2C([2H])([2H])C1c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C22H29F2N/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-21(23)20(14-25)22(24)13-19/h12-13,15-18H,2-11H2,1H3/i9D,11D2
InChIKeyQPBCRTBPMVVFFH-QHWHNHRWSA-N
MW348.50 g/mol
LogP6.72
Rot. Bonds5

About 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile

2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile (PubChem CID 58839980) has the molecular formula C22H29F2N and a molecular weight of 348.50 g/mol. Its IUPAC name is 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
PubChem CID58839980
Molecular FormulaC22H29F2N
Molecular Weight348.50 g/mol
Exact Mass348.25
IUPAC Name2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
SMILES[2H]C1CC2CC(CCCCC)CCC2C([2H])([2H])C1c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C22H29F2N/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-21(23)20(14-25)22(24)13-19/h12-13,15-18H,2-11H2,1H3/i9D,11D2
InChIKeyQPBCRTBPMVVFFH-QHWHNHRWSA-N
XLogP6.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
CID 58840013
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-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 20808401
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870077
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile (CID 58839980) is 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile is [2H]C1CC2CC(CCCCC)CCC2C([2H])([2H])C1c1cc(F)c(C#N)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile?
The InChIKey is QPBCRTBPMVVFFH-QHWHNHRWSA-N. The full InChI is InChI=1S/C22H29F2N/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-21(23)20(14-25)22(24)13-19/h12-13,15-18H,2-11H2,1H3/i9D,11D2.
What are the key properties of 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile?
2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile has a molecular weight of 348.50 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile is sourced from PubChem (CID 58839980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).