phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone

C17H15F3O2 — CID 15530341

IUPACphenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)OC2C=CCCC2C1)c1ccccc1
InChIInChI=1S/C17H15F3O2/c18-17(19,20)16-13(15(21)11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)22-16/h1-3,5-7,9,12,14H,4,8,10H2
InChIKeyGBUZDOPULDACFG-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.44
Rot. Bonds2

About phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone

phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone (PubChem CID 15530341) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
PubChem CID15530341
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Namephenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)OC2C=CCCC2C1)c1ccccc1
InChIInChI=1S/C17H15F3O2/c18-17(19,20)16-13(15(21)11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)22-16/h1-3,5-7,9,12,14H,4,8,10H2
InChIKeyGBUZDOPULDACFG-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone 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 phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
The IUPAC name of phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone (CID 15530341) is phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone.
What is the SMILES notation for phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
The canonical SMILES for phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone is O=C(C1=C(C(F)(F)F)OC2C=CCCC2C1)c1ccccc1.
What is the InChIKey of phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
The InChIKey is GBUZDOPULDACFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c18-17(19,20)16-13(15(21)11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)22-16/h1-3,5-7,9,12,14H,4,8,10H2.
What are the key properties of phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone has a molecular weight of 308.30 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone is sourced from PubChem (CID 15530341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).