4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile

C27H32FN — CID 139853417

IUPAC4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
SMILESCCCCC1CCC(C2CCc3cc(-c4ccc(C#N)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H32FN/c1-2-3-4-19-5-7-20(8-6-19)21-9-10-23-16-24(12-11-22(23)15-21)25-13-14-26(18-29)27(28)17-25/h11-14,16-17,19-21H,2-10,15H2,1H3
InChIKeyYYONQDFSGFBCDC-UHFFFAOYSA-N
MW389.56 g/mol
LogP7.47
Rot. Bonds5

About 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile

4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile (PubChem CID 139853417) has the molecular formula C27H32FN and a molecular weight of 389.56 g/mol. Its IUPAC name is 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
PubChem CID139853417
Molecular FormulaC27H32FN
Molecular Weight389.56 g/mol
Exact Mass389.25
IUPAC Name4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
SMILESCCCCC1CCC(C2CCc3cc(-c4ccc(C#N)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H32FN/c1-2-3-4-19-5-7-20(8-6-19)21-9-10-23-16-24(12-11-22(23)15-21)25-13-14-26(18-29)27(28)17-25/h11-14,16-17,19-21H,2-10,15H2,1H3
InChIKeyYYONQDFSGFBCDC-UHFFFAOYSA-N
XLogP7.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-butylcyclohexyl)-6-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852148
6-(3,4-difluorophenyl)-2-(4-ethylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139852535
2,6-difluoro-4-[6-[4-[(E)-pent-3-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzonitrile
CID 139852942
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
6-[4-(4-but-3-enylcyclohexyl)phenyl]-2-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139852909
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653
6-fluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139867557
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852159
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile (CID 139853417) is 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile is CCCCC1CCC(C2CCc3cc(-c4ccc(C#N)c(F)c4)ccc3C2)CC1.
What is the InChIKey of 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile?
The InChIKey is YYONQDFSGFBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN/c1-2-3-4-19-5-7-20(8-6-19)21-9-10-23-16-24(12-11-22(23)15-21)25-13-14-26(18-29)27(28)17-25/h11-14,16-17,19-21H,2-10,15H2,1H3.
What are the key properties of 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile?
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile has a molecular weight of 389.56 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 139853417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).