3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one

C9H9F3O2 — CID 97049515

IUPAC3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)[C@]1(O)C=CC=CC1
InChIInChI=1S/C9H9F3O2/c10-9(11,12)6-7(13)8(14)4-2-1-3-5-8/h1-4,14H,5-6H2/t8-/m0/s1
InChIKeyXHJSZAAAHPEYSQ-QMMMGPOBSA-N
MW206.16 g/mol
LogP1.76
Rot. Bonds2

About 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one

3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one (PubChem CID 97049515) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one
PubChem CID97049515
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)[C@]1(O)C=CC=CC1
InChIInChI=1S/C9H9F3O2/c10-9(11,12)6-7(13)8(14)4-2-1-3-5-8/h1-4,14H,5-6H2/t8-/m0/s1
InChIKeyXHJSZAAAHPEYSQ-QMMMGPOBSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one (CID 97049515) is 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one is O=C(CC(F)(F)F)[C@]1(O)C=CC=CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one?
The InChIKey is XHJSZAAAHPEYSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F3O2/c10-9(11,12)6-7(13)8(14)4-2-1-3-5-8/h1-4,14H,5-6H2/t8-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one has a molecular weight of 206.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one is sourced from PubChem (CID 97049515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).