6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C23H25F2N — CID 139848041

IUPAC6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1cc(F)c(C2CCc3cc(C#N)ccc3C2)c(F)c1
InChIInChI=1S/C23H25F2N/c1-2-3-4-5-6-16-12-21(24)23(22(25)13-16)20-10-9-18-11-17(15-26)7-8-19(18)14-20/h7-8,11-13,20H,2-6,9-10,14H2,1H3
InChIKeyYDDDCWSGNUCELJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP6.23
Rot. Bonds6

About 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848041) has the molecular formula C23H25F2N and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848041
Molecular FormulaC23H25F2N
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1cc(F)c(C2CCc3cc(C#N)ccc3C2)c(F)c1
InChIInChI=1S/C23H25F2N/c1-2-3-4-5-6-16-12-21(24)23(22(25)13-16)20-10-9-18-11-17(15-26)7-8-19(18)14-20/h7-8,11-13,20H,2-6,9-10,14H2,1H3
InChIKeyYDDDCWSGNUCELJ-UHFFFAOYSA-N
XLogP6.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 56.23
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-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139852388
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849076
6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849016
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849828
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848041) is 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCCc1cc(F)c(C2CCc3cc(C#N)ccc3C2)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is YDDDCWSGNUCELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N/c1-2-3-4-5-6-16-12-21(24)23(22(25)13-16)20-10-9-18-11-17(15-26)7-8-19(18)14-20/h7-8,11-13,20H,2-6,9-10,14H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 353.46 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).