7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C18H20F6O2 — CID 54428640

IUPAC7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCC12CCCC(=O)C1CC=C2CCC#CC(CO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-15-9-4-6-14(26)13(15)8-7-12(15)5-2-3-10-16(11-25,17(19,20)21)18(22,23)24/h7,13,25H,2,4-6,8-9,11H2,1H3
InChIKeyWFXPIASDKIZNBO-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.58
Rot. Bonds3

About 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one

7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 54428640) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID54428640
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCC12CCCC(=O)C1CC=C2CCC#CC(CO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-15-9-4-6-14(26)13(15)8-7-12(15)5-2-3-10-16(11-25,17(19,20)21)18(22,23)24/h7,13,25H,2,4-6,8-9,11H2,1H3
InChIKeyWFXPIASDKIZNBO-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-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 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 54428640) is 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is CC12CCCC(=O)C1CC=C2CCC#CC(CO)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is WFXPIASDKIZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-15-9-4-6-14(26)13(15)8-7-12(15)5-2-3-10-16(11-25,17(19,20)21)18(22,23)24/h7,13,25H,2,4-6,8-9,11H2,1H3.
What are the key properties of 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 382.34 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 54428640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).