4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol

C8H9F3O — CID 144598111

IUPAC4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C(F)(F)F)=C(O)CC1
InChIInChI=1S/C8H9F3O/c1-5-2-3-7(12)6(4-5)8(9,10)11/h4,12H,2-3H2,1H3
InChIKeyMGRXECSFDFRFPK-UHFFFAOYSA-N
MW178.15 g/mol
LogP3.10
Rot. Bonds

About 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol

4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol (PubChem CID 144598111) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol
PubChem CID144598111
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C(F)(F)F)=C(O)CC1
InChIInChI=1S/C8H9F3O/c1-5-2-3-7(12)6(4-5)8(9,10)11/h4,12H,2-3H2,1H3
InChIKeyMGRXECSFDFRFPK-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol (CID 144598111) is 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol is CC1=CC(C(F)(F)F)=C(O)CC1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol?
The InChIKey is MGRXECSFDFRFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-5-2-3-7(12)6(4-5)8(9,10)11/h4,12H,2-3H2,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol?
4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol has a molecular weight of 178.15 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 144598111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).