(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

C11H15F3O2 — CID 134888606

IUPAC(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OCC
InChIInChI=1S/C11H15F3O2/c1-3-15-9-7-5-6-8(11(12,13)14)10(9)16-4-2/h5-7,9-10H,3-4H2,1-2H3/t9-,10+/m1/s1
InChIKeyRGYMAPWWNLJHMS-ZJUUUORDSA-N
MW236.23 g/mol
LogP2.86
Rot. Bonds4

About (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 134888606) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID134888606
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OCC
InChIInChI=1S/C11H15F3O2/c1-3-15-9-7-5-6-8(11(12,13)14)10(9)16-4-2/h5-7,9-10H,3-4H2,1-2H3/t9-,10+/m1/s1
InChIKeyRGYMAPWWNLJHMS-ZJUUUORDSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 134888606) is (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is CCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OCC.
What is the InChIKey of (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RGYMAPWWNLJHMS-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-3-15-9-7-5-6-8(11(12,13)14)10(9)16-4-2/h5-7,9-10H,3-4H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 236.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 134888606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).