3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol

C10H13F3O3 — CID 147343613

IUPAC3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol
SMILESOCC(O)COC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O3/c11-10(12,13)7-2-1-3-9(4-7)16-6-8(15)5-14/h1-3,8-9,14-15H,4-6H2
InChIKeyDDZOEKGNEQMUEM-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.17
Rot. Bonds4

About 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol

3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol (PubChem CID 147343613) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol
PubChem CID147343613
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol
SMILESOCC(O)COC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O3/c11-10(12,13)7-2-1-3-9(4-7)16-6-8(15)5-14/h1-3,8-9,14-15H,4-6H2
InChIKeyDDZOEKGNEQMUEM-UHFFFAOYSA-N
XLogP1.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol 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-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol (CID 147343613) is 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol is OCC(O)COC1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol?
The InChIKey is DDZOEKGNEQMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c11-10(12,13)7-2-1-3-9(4-7)16-6-8(15)5-14/h1-3,8-9,14-15H,4-6H2.
What are the key properties of 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol?
3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol has a molecular weight of 238.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropane-1,2-diol is sourced from PubChem (CID 147343613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).