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

C27H34F4O2 — CID 139866889

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C27H34F4O2/c1-2-4-17-7-9-18(10-8-17)19-11-13-22-20(15-19)5-3-6-23(22)26(32)33-21-12-14-24(25(28)16-21)27(29,30)31/h2,4,12,14,16-20,22-23H,3,5-11,13,15H2,1H3/b4-2+
InChIKeyFZIYXYHRUJKRSF-DUXPYHPUSA-N
MW466.56 g/mol
LogP7.97
Rot. Bonds4

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

[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866889) has the molecular formula C27H34F4O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139866889
Molecular FormulaC27H34F4O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C27H34F4O2/c1-2-4-17-7-9-18(10-8-17)19-11-13-22-20(15-19)5-3-6-23(22)26(32)33-21-12-14-24(25(28)16-21)27(29,30)31/h2,4,12,14,16-20,22-23H,3,5-11,13,15H2,1H3/b4-2+
InChIKeyFZIYXYHRUJKRSF-DUXPYHPUSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866889) is [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is FZIYXYHRUJKRSF-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H34F4O2/c1-2-4-17-7-9-18(10-8-17)19-11-13-22-20(15-19)5-3-6-23(22)26(32)33-21-12-14-24(25(28)16-21)27(29,30)31/h2,4,12,14,16-20,22-23H,3,5-11,13,15H2,1H3/b4-2+.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-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 [3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).