4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile

C21H28FN — CID 20809567

IUPAC4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
SMILESCCCC[C@@H]1CC[C@@H]2C[C@H](c3ccc(C#N)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C21H28FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h9-10,13,15-18H,2-8,11-12H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyLSHGFJPKSQAAAX-BRSBDYLESA-N
MW313.46 g/mol
LogP6.19
Rot. Bonds4

About 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile

4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile (PubChem CID 20809567) has the molecular formula C21H28FN and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
PubChem CID20809567
Molecular FormulaC21H28FN
Molecular Weight313.46 g/mol
Exact Mass313.22
IUPAC Name4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
SMILESCCCC[C@@H]1CC[C@@H]2C[C@H](c3ccc(C#N)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C21H28FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h9-10,13,15-18H,2-8,11-12H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyLSHGFJPKSQAAAX-BRSBDYLESA-N
XLogP6.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 20808401
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
2,3-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384822
(2R,4aR,8aR)-2-[3-fluoro-4-(4-fluorophenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809228
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808019
4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247381
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile (CID 20809567) is 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile is CCCC[C@@H]1CC[C@@H]2C[C@H](c3ccc(C#N)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile?
The InChIKey is LSHGFJPKSQAAAX-BRSBDYLESA-N. The full InChI is InChI=1S/C21H28FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h9-10,13,15-18H,2-8,11-12H2,1H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile?
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile has a molecular weight of 313.46 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 20809567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).