3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile

C22H23F2N — CID 20808299

IUPAC3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
SMILESC[C@@H]1CC[C@@H]2CC(c3cc4cccc(F)c4c(F)c3C#N)CCC2C1
InChIInChI=1S/C22H23F2N/c1-13-5-6-15-10-16(8-7-14(15)9-13)18-11-17-3-2-4-20(23)21(17)22(24)19(18)12-25/h2-4,11,13-16H,5-10H2,1H3/t13-,14?,15-,16?/m1/s1
InChIKeyURCDTUNJINOWNS-YHNBSYBMSA-N
MW339.43 g/mol
LogP6.31
Rot. Bonds1

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

3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile (PubChem CID 20808299) has the molecular formula C22H23F2N and a molecular weight of 339.43 g/mol. Its IUPAC name is 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
PubChem CID20808299
Molecular FormulaC22H23F2N
Molecular Weight339.43 g/mol
Exact Mass339.18
IUPAC Name3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
SMILESC[C@@H]1CC[C@@H]2CC(c3cc4cccc(F)c4c(F)c3C#N)CCC2C1
InChIInChI=1S/C22H23F2N/c1-13-5-6-15-10-16(8-7-14(15)9-13)18-11-17-3-2-4-20(23)21(17)22(24)19(18)12-25/h2-4,11,13-16H,5-10H2,1H3/t13-,14?,15-,16?/m1/s1
InChIKeyURCDTUNJINOWNS-YHNBSYBMSA-N
XLogP6.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.43
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
CID 20808300
1,2,8-trifluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383656
3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene
CID 20808211
1,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649638
1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
CID 22384613
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate
CID 20808745
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carbonitrile
CID 20808409
3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383792
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808423
7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020375
2-[(2,5-dimethylcyclohexyl)amino]-6-fluorobenzonitrile
CID 64762196
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-2-(trifluoromethoxy)naphthalene
CID 20808190

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?
The IUPAC name of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile (CID 20808299) is 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?
The canonical SMILES for 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile is C[C@@H]1CC[C@@H]2CC(c3cc4cccc(F)c4c(F)c3C#N)CCC2C1.
What is the InChIKey of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?
The InChIKey is URCDTUNJINOWNS-YHNBSYBMSA-N. The full InChI is InChI=1S/C22H23F2N/c1-13-5-6-15-10-16(8-7-14(15)9-13)18-11-17-3-2-4-20(23)21(17)22(24)19(18)12-25/h2-4,11,13-16H,5-10H2,1H3/t13-,14?,15-,16?/m1/s1.
What are the key properties of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?
3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile has a molecular weight of 339.43 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 20808299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).