[2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

C27H34F4O2 — CID 139867653

About [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

[2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139867653) has the molecular formula C27H34F4O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 139867653
• Molecular Formula: C27H34F4O2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.25
• IUPAC Name: [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: C/C=C/C1CCC2CC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)cc4F)CC3)CCC2C1
• InChI: InChI=1S/C27H34F4O2/c1-2-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)26(32)33-25-13-12-23(16-24(25)28)27(29,30)31/h2-3,12-13,16-22H,4-11,14-15H2,1H3/b3-2+
• InChIKey: OEAPFDPBPTZGKG-NSCUHMNNSA-N
• XLogP: 7.97
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139867653) is [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C/C=C/C1CCC2CC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)cc4F)CC3)CCC2C1.

What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The InChIKey is OEAPFDPBPTZGKG-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H34F4O2/c1-2-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)26(32)33-25-13-12-23(16-24(25)28)27(29,30)31/h2-3,12-13,16-22H,4-11,14-15H2,1H3/b3-2+.

What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

[2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139867653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).