[(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C20H27F3O2 — CID 134568806

IUPAC[(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)O[C@H]3C=C(F)C(F)=C(F)C3)CC2)CC1
InChIInChI=1S/C20H27F3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16/h10,12-16H,2-9,11H2,1H3/t12?,13?,14?,15?,16-/m0/s1
InChIKeySLXXKOQSJFJJFB-AXJCJWBSSA-N
MW356.43 g/mol
LogP5.94
Rot. Bonds3

About [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 134568806) has the molecular formula C20H27F3O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID134568806
Molecular FormulaC20H27F3O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name[(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)O[C@H]3C=C(F)C(F)=C(F)C3)CC2)CC1
InChIInChI=1S/C20H27F3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16/h10,12-16H,2-9,11H2,1H3/t12?,13?,14?,15?,16-/m0/s1
InChIKeySLXXKOQSJFJJFB-AXJCJWBSSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 134568806) is [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(C(=O)O[C@H]3C=C(F)C(F)=C(F)C3)CC2)CC1.
What is the InChIKey of [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is SLXXKOQSJFJJFB-AXJCJWBSSA-N. The full InChI is InChI=1S/C20H27F3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16/h10,12-16H,2-9,11H2,1H3/t12?,13?,14?,15?,16-/m0/s1.
What are the key properties of [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4,5-trifluorocyclohexa-2,4-dien-1-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134568806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).