dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane

C27H28F14MnO4 — CID 158482600

IUPACdioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane
SMILESC.CC(=O)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C(C)O.O=[Mn]=O
InChIInChI=1S/C13H13F7O.C13H11F7O.CH4.Mn.2O/c2*1-6-4-9(5-7(2)10(6)8(3)21)11(14,12(15,16)17)13(18,19)20;;;;/h4-5,8,21H,1-3H3;4-5H,1-3H3;1H4;;;
InChIKeyNATYPOCEQYWYRU-UHFFFAOYSA-N
MW737.43 g/mol
LogP9.84
Rot. Bonds4

About dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane

dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane (PubChem CID 158482600) has the molecular formula C27H28F14MnO4 and a molecular weight of 737.43 g/mol. Its IUPAC name is dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane.

Molecular Properties

Compound Namedioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane
PubChem CID158482600
Molecular FormulaC27H28F14MnO4
Molecular Weight737.43 g/mol
Exact Mass737.11
IUPAC Namedioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane
SMILESC.CC(=O)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C(C)O.O=[Mn]=O
InChIInChI=1S/C13H13F7O.C13H11F7O.CH4.Mn.2O/c2*1-6-4-9(5-7(2)10(6)8(3)21)11(14,12(15,16)17)13(18,19)20;;;;/h4-5,8,21H,1-3H3;4-5H,1-3H3;1H4;;;
InChIKeyNATYPOCEQYWYRU-UHFFFAOYSA-N
XLogP9.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.43
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane with MolForge

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Related Compounds

4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid
CID 123529964
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-hydroxy-2-methyl-6-(trifluoromethyl)benzamide
CID 174958340
1-[2-(difluoromethyl)-6-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171032659
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
1-[2,6-dimethyl-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 67387269
1-[4-(difluoromethoxy)-2,6-dimethylphenyl]ethanone
CID 131525559
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide
CID 86640288
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
1-[2-(difluoromethyl)-4-hydroxy-6-methylphenyl]ethanone
CID 131329925

Frequently Asked Questions

What is the IUPAC name of dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane?
The IUPAC name of dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane (CID 158482600) is dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane.
What is the SMILES notation for dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane?
The canonical SMILES for dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane is C.CC(=O)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C(C)O.O=[Mn]=O.
What is the InChIKey of dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane?
The InChIKey is NATYPOCEQYWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F7O.C13H11F7O.CH4.Mn.2O/c2*1-6-4-9(5-7(2)10(6)8(3)21)11(14,12(15,16)17)13(18,19)20;;;;/h4-5,8,21H,1-3H3;4-5H,1-3H3;1H4;;;.
What are the key properties of dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane?
dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane has a molecular weight of 737.43 g/mol, XLogP of 9.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane is sourced from PubChem (CID 158482600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).