6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C27H32FN — CID 139847966

IUPAC6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCC1CCC(c2ccc(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C27H32FN/c1-2-3-4-19-5-8-21(9-6-19)24-13-14-26(27(28)17-24)25-12-11-22-15-20(18-29)7-10-23(22)16-25/h7,10,13-15,17,19,21,25H,2-6,8-9,11-12,16H2,1H3
InChIKeyAUQITCMKPFQUDX-UHFFFAOYSA-N
MW389.56 g/mol
LogP7.43
Rot. Bonds5

About 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139847966) has the molecular formula C27H32FN and a molecular weight of 389.56 g/mol. Its IUPAC name is 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139847966
Molecular FormulaC27H32FN
Molecular Weight389.56 g/mol
Exact Mass389.25
IUPAC Name6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCC1CCC(c2ccc(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C27H32FN/c1-2-3-4-19-5-8-21(9-6-19)24-13-14-26(27(28)17-24)25-12-11-22-15-20(18-29)7-10-23(22)16-25/h7,10,13-15,17,19,21,25H,2-6,8-9,11-12,16H2,1H3
InChIKeyAUQITCMKPFQUDX-UHFFFAOYSA-N
XLogP7.43
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 ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
6-ethyl-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849224
3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848490
7-fluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848525
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849828
6-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848301
5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849831
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349
4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
CID 70412892
6-but-2-enoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848843
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139847966) is 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCC1CCC(c2ccc(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is AUQITCMKPFQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN/c1-2-3-4-19-5-8-21(9-6-19)24-13-14-26(27(28)17-24)25-12-11-22-15-20(18-29)7-10-23(22)16-25/h7,10,13-15,17,19,21,25H,2-6,8-9,11-12,16H2,1H3.
What are the key properties of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 389.56 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).