6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C23H25F2N — CID 139848702

IUPAC6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCc1cc(F)c(CCC2CCc3cc(C#N)ccc3C2)c(F)c1
InChIInChI=1S/C23H25F2N/c1-2-3-4-17-13-22(24)21(23(25)14-17)10-7-16-5-8-20-12-18(15-26)6-9-19(20)11-16/h6,9,12-14,16H,2-5,7-8,10-11H2,1H3
InChIKeyFRXCFEXEHPTRNX-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.92
Rot. Bonds6

About 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848702) has the molecular formula C23H25F2N and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848702
Molecular FormulaC23H25F2N
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCc1cc(F)c(CCC2CCc3cc(C#N)ccc3C2)c(F)c1
InChIInChI=1S/C23H25F2N/c1-2-3-4-17-13-22(24)21(23(25)14-17)10-7-16-5-8-20-12-18(15-26)6-9-19(20)11-16/h6,9,12-14,16H,2-5,7-8,10-11H2,1H3
InChIKeyFRXCFEXEHPTRNX-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849016
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
2-[2-(2,6-difluoro-4-propylphenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849671
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
2-[2-(4-butyl-2,6-difluorophenyl)ethyl]-7,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849189
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848441
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
CID 20500208
4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
CID 139853656
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139852388
6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 13488729

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848702) is 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCc1cc(F)c(CCC2CCc3cc(C#N)ccc3C2)c(F)c1.
What is the InChIKey of 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is FRXCFEXEHPTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N/c1-2-3-4-17-13-22(24)21(23(25)14-17)10-7-16-5-8-20-12-18(15-26)6-9-19(20)11-16/h6,9,12-14,16H,2-5,7-8,10-11H2,1H3.
What are the key properties of 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 353.46 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).