(1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol

C8H9F3O2 — CID 102381659

IUPAC(1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCC1=CC=C(C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H9F3O2/c1-4-2-3-5(8(9,10)11)7(13)6(4)12/h2-3,6-7,12-13H,1H3/t6-,7+/m0/s1
InChIKeyLFVSBEFTRYSEET-NKWVEPMBSA-N
MW194.15 g/mol
LogP1.16
Rot. Bonds

About (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol

(1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 102381659) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID102381659
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name(1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCC1=CC=C(C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H9F3O2/c1-4-2-3-5(8(9,10)11)7(13)6(4)12/h2-3,6-7,12-13H,1H3/t6-,7+/m0/s1
InChIKeyLFVSBEFTRYSEET-NKWVEPMBSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Cyclohexadiene-1,2-diol, 3-methyl-, cis-
CID 440399
cis-1,2-Dihydro-3-ethylcatechol
CID 441155
(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol
CID 9543035
(1R,2S)-3-methylcyclohexa-3,5-diene-1,2-diol
CID 7059435
(1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol
CID 11126324
(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
CID 14149795
3-(Trifluoromethyl)-3,5-cyclohexadiene-1alpha,2alpha-diol
CID 14149796
(1R,2R)-3-fluoro-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
CID 67860286
(1S,2R)-3-Prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 179614
(1S,2R,5R)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol
CID 134856246
(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol
CID 134856355
carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
CID 134899787

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol (CID 102381659) is (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol is CC1=CC=C(C(F)(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is LFVSBEFTRYSEET-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-4-2-3-5(8(9,10)11)7(13)6(4)12/h2-3,6-7,12-13H,1H3/t6-,7+/m0/s1.
What are the key properties of (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
(1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 194.15 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-methyl-6-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 102381659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).