4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile

C27H23F4N — CID 139852388

IUPAC4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
SMILESCCCCc1cc(F)c(C2CCc3cc(-c4cc(F)c(C#N)c(F)c4)ccc3C2)c(F)c1
InChIInChI=1S/C27H23F4N/c1-2-3-4-16-9-25(30)27(26(31)10-16)20-8-7-17-11-19(6-5-18(17)12-20)21-13-23(28)22(15-32)24(29)14-21/h5-6,9-11,13-14,20H,2-4,7-8,12H2,1H3
InChIKeyJRRBXDZGOINWDX-UHFFFAOYSA-N
MW437.48 g/mol
LogP7.40
Rot. Bonds5

About 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile

4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile (PubChem CID 139852388) has the molecular formula C27H23F4N and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
PubChem CID139852388
Molecular FormulaC27H23F4N
Molecular Weight437.48 g/mol
Exact Mass437.18
IUPAC Name4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
SMILESCCCCc1cc(F)c(C2CCc3cc(-c4cc(F)c(C#N)c(F)c4)ccc3C2)c(F)c1
InChIInChI=1S/C27H23F4N/c1-2-3-4-16-9-25(30)27(26(31)10-16)20-8-7-17-11-19(6-5-18(17)12-20)21-13-23(28)22(15-32)24(29)14-21/h5-6,9-11,13-14,20H,2-4,7-8,12H2,1H3
InChIKeyJRRBXDZGOINWDX-UHFFFAOYSA-N
XLogP7.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile with MolForge

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Related Compounds

6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849076
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852567
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile (CID 139852388) is 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile is CCCCc1cc(F)c(C2CCc3cc(-c4cc(F)c(C#N)c(F)c4)ccc3C2)c(F)c1.
What is the InChIKey of 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?
The InChIKey is JRRBXDZGOINWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N/c1-2-3-4-16-9-25(30)27(26(31)10-16)20-8-7-17-11-19(6-5-18(17)12-20)21-13-23(28)22(15-32)24(29)14-21/h5-6,9-11,13-14,20H,2-4,7-8,12H2,1H3.
What are the key properties of 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile has a molecular weight of 437.48 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139852388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).