6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C25H28F3N — CID 139848684

IUPAC6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C25H28F3N/c1-2-3-4-5-6-18-14-23(26)22(24(27)15-18)12-8-17-7-11-21-19(13-17)9-10-20(16-29)25(21)28/h9-10,14-15,17H,2-8,11-13H2,1H3
InChIKeyFRCITTYTASAGTI-UHFFFAOYSA-N
MW399.50 g/mol
LogP6.84
Rot. Bonds8

About 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848684) has the molecular formula C25H28F3N and a molecular weight of 399.50 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848684
Molecular FormulaC25H28F3N
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C25H28F3N/c1-2-3-4-5-6-18-14-23(26)22(24(27)15-18)12-8-17-7-11-21-19(13-17)9-10-20(16-29)25(21)28/h9-10,14-15,17H,2-8,11-13H2,1H3
InChIKeyFRCITTYTASAGTI-UHFFFAOYSA-N
XLogP6.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 56.84
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

6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848441
1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848018
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
CID 139853438
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
2-[2-(4-butyl-2,6-difluorophenyl)ethyl]-7,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849189
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849138
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848684) is 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1.
What is the InChIKey of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is FRCITTYTASAGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N/c1-2-3-4-5-6-18-14-23(26)22(24(27)15-18)12-8-17-7-11-21-19(13-17)9-10-20(16-29)25(21)28/h9-10,14-15,17H,2-8,11-13H2,1H3.
What are the key properties of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).