(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile

C15H20F3NO2 — CID 138660483

IUPAC(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)C[C@]2(C)C[C@](O)(C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C15H20F3NO2/c1-12(2)10-4-5-14(21,15(16,17)18)8-13(10,3)6-9(7-19)11(12)20/h9-10,21H,4-6,8H2,1-3H3/t9?,10-,13+,14-/m0/s1
InChIKeyRVBJENMSGQQGEK-LBLJTAPMSA-N
MW303.32 g/mol
LogP3.22
Rot. Bonds

About (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile

(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile (PubChem CID 138660483) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile
PubChem CID138660483
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)C[C@]2(C)C[C@](O)(C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C15H20F3NO2/c1-12(2)10-4-5-14(21,15(16,17)18)8-13(10,3)6-9(7-19)11(12)20/h9-10,21H,4-6,8H2,1-3H3/t9?,10-,13+,14-/m0/s1
InChIKeyRVBJENMSGQQGEK-LBLJTAPMSA-N
XLogP3.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile?
The IUPAC name of (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile (CID 138660483) is (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)C[C@]2(C)C[C@](O)(C(F)(F)F)CC[C@@H]12.
What is the InChIKey of (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile?
The InChIKey is RVBJENMSGQQGEK-LBLJTAPMSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-12(2)10-4-5-14(21,15(16,17)18)8-13(10,3)6-9(7-19)11(12)20/h9-10,21H,4-6,8H2,1-3H3/t9?,10-,13+,14-/m0/s1.
What are the key properties of (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile?
(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile has a molecular weight of 303.32 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 138660483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).