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

C26H33F3O2 — CID 139868055

IUPAC(3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C26H33F3O2/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)26(30)31-22-14-23(27)25(29)24(28)15-22/h2-3,14-21H,4-13H2,1H3/b3-2+
InChIKeyFSZFRAVXRFMIOZ-NSCUHMNNSA-N
MW434.54 g/mol
LogP7.22
Rot. Bonds4

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

(3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139868055) has the molecular formula C26H33F3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 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(3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
PubChem CID139868055
Molecular FormulaC26H33F3O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name(3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C26H33F3O2/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)26(30)31-22-14-23(27)25(29)24(28)15-22/h2-3,14-21H,4-13H2,1H3/b3-2+
InChIKeyFSZFRAVXRFMIOZ-NSCUHMNNSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139868366
[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
(4-cyano-2-fluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139868849
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870320
(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139854635
(3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867912
(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139855683
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870427
(3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139866638
[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139866236
(4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868966
[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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 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 (3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139868055) is (3,4,5-trifluorophenyl) 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 (3,4,5-trifluorophenyl) 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 (3,4,5-trifluorophenyl) 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)Oc4cc(F)c(F)c(F)c4)CC3)CCC2C1.
What is the InChIKey of (3,4,5-trifluorophenyl) 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 FSZFRAVXRFMIOZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)26(30)31-22-14-23(27)25(29)24(28)15-22/h2-3,14-21H,4-13H2,1H3/b3-2+.
What are the key properties of (3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?
(3,4,5-trifluorophenyl) 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 434.54 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 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 139868055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).