ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C10H11F3O3 — CID 134965597

IUPACethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C[C@H](O)[C@H]1C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-2-16-9(15)6-4-3-5-7(14)8(6)10(11,12)13/h3-5,7-8,14H,2H2,1H3/t7-,8-/m0/s1
InChIKeyZRXWHGDKPNGANT-YUMQZZPRSA-N
MW236.19 g/mol
LogP1.59
Rot. Bonds2

About ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 134965597) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID134965597
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Nameethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C[C@H](O)[C@H]1C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-2-16-9(15)6-4-3-5-7(14)8(6)10(11,12)13/h3-5,7-8,14H,2H2,1H3/t7-,8-/m0/s1
InChIKeyZRXWHGDKPNGANT-YUMQZZPRSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 13054570
5-Ethoxy-2,5-difluorocyclohexa-1,3-diene-1-carboxylic acid
CID 18444796
6-Ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 123377621
Ethyl 5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 140274264
Methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 150369824
3,4,5-Trifluoro-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 153963891
ethyl (E)-3-[4-hydroxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate
CID 164008875
Methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 167074377
Methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
CID 167074380
[1,1,1,2,2,3,4,4,5,6,6,6-Dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate
CID 175225858
1,1,1,2,2,3,4,4,5,5,6,6,6-Tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate
CID 175225871
1,1,1,2,3,3,4,4,4-Nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate
CID 175225878

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 134965597) is ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C[C@H](O)[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZRXWHGDKPNGANT-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-2-16-9(15)6-4-3-5-7(14)8(6)10(11,12)13/h3-5,7-8,14H,2H2,1H3/t7-,8-/m0/s1.
What are the key properties of ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 134965597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).