carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen

C27H35F3O3 — CID 169204573

IUPACcarbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen
SMILESCc1cc(CC(=O)C2CCCC(C)CC2)ccc1CCc1cccc(C(F)(F)F)c1.O=C=O.[H][H].[H][H]
InChIInChI=1S/C26H31F3O.CO2.2H2/c1-18-5-3-7-23(12-9-18)25(30)17-21-11-14-22(19(2)15-21)13-10-20-6-4-8-24(16-20)26(27,28)29;2-1-3;;/h4,6,8,11,14-16,18,23H,3,5,7,9-10,12-13,17H2,1-2H3;;2*1H
InChIKeyUWYXYBKACLSVNJ-UHFFFAOYSA-N
MW464.57 g/mol
LogP7.04
Rot. Bonds6

About carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen

carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen (PubChem CID 169204573) has the molecular formula C27H35F3O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen.

Molecular Properties

Compound Namecarbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen
PubChem CID169204573
Molecular FormulaC27H35F3O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Namecarbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen
SMILESCc1cc(CC(=O)C2CCCC(C)CC2)ccc1CCc1cccc(C(F)(F)F)c1.O=C=O.[H][H].[H][H]
InChIInChI=1S/C26H31F3O.CO2.2H2/c1-18-5-3-7-23(12-9-18)25(30)17-21-11-14-22(19(2)15-21)13-10-20-6-4-8-24(16-20)26(27,28)29;2-1-3;;/h4,6,8,11,14-16,18,23H,3,5,7,9-10,12-13,17H2,1-2H3;;2*1H
InChIKeyUWYXYBKACLSVNJ-UHFFFAOYSA-N
XLogP7.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen with MolForge

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

Launch Full Analysis

Related Compounds

1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 169204488
ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen
CID 169204471
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
2-(3-aminophenyl)-1-(4-methylcyclohexyl)ethanone
CID 116577277
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 80623249
1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 112831729
1-cyclopropyl-2-(4-hydroxy-3-methylphenyl)ethanone
CID 118270884

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen?
The IUPAC name of carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen (CID 169204573) is carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen.
What is the SMILES notation for carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen?
The canonical SMILES for carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen is Cc1cc(CC(=O)C2CCCC(C)CC2)ccc1CCc1cccc(C(F)(F)F)c1.O=C=O.[H][H].[H][H].
What is the InChIKey of carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen?
The InChIKey is UWYXYBKACLSVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O.CO2.2H2/c1-18-5-3-7-23(12-9-18)25(30)17-21-11-14-22(19(2)15-21)13-10-20-6-4-8-24(16-20)26(27,28)29;2-1-3;;/h4,6,8,11,14-16,18,23H,3,5,7,9-10,12-13,17H2,1-2H3;;2*1H.
What are the key properties of carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen?
carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen has a molecular weight of 464.57 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen is sourced from PubChem (CID 169204573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).