2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile

C22H27F2N — CID 58840013

IUPAC2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
SMILESCCCCCC1CCC2=C(CCC(c3cc(F)c(C#N)c(F)c3)C2)C1
InChIInChI=1S/C22H27F2N/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
InChIKeyXWEJLHNMYMFBNH-UHFFFAOYSA-N
MW343.46 g/mol
LogP6.78
Rot. Bonds5

About 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile

2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile (PubChem CID 58840013) has the molecular formula C22H27F2N and a molecular weight of 343.46 g/mol. Its IUPAC name is 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
PubChem CID58840013
Molecular FormulaC22H27F2N
Molecular Weight343.46 g/mol
Exact Mass343.21
IUPAC Name2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
SMILESCCCCCC1CCC2=C(CCC(c3cc(F)c(C#N)c(F)c3)C2)C1
InChIInChI=1S/C22H27F2N/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
InChIKeyXWEJLHNMYMFBNH-UHFFFAOYSA-N
XLogP6.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile with MolForge

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Related Compounds

4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
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
2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
CID 139852194
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
CID 58839635
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile (CID 58840013) is 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile is CCCCCC1CCC2=C(CCC(c3cc(F)c(C#N)c(F)c3)C2)C1.
What is the InChIKey of 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile?
The InChIKey is XWEJLHNMYMFBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N/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.
What are the key properties of 2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile?
2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile has a molecular weight of 343.46 g/mol, XLogP of 6.78, 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-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 58840013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).