1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene

C29H42F8O4 — CID 144773871

IUPAC1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene
SMILESCC.CC.CC.COc1cc(C)ccc1OCCOC(F)(F)F.Cc1ccc(OCC2CC2(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F5O.C11H13F3O3.3C2H6/c1-7-2-3-10(9(4-7)12(15,16)17)18-6-8-5-11(8,13)14;1-8-3-4-9(10(7-8)15-2)16-5-6-17-11(12,13)14;3*1-2/h2-4,8H,5-6H2,1H3;3-4,7H,5-6H2,1-2H3;3*1-2H3
InChIKeyKMZOMEDOVHXAAX-UHFFFAOYSA-N
MW606.64 g/mol
LogP10.05
Rot. Bonds8

About 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene

1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene (PubChem CID 144773871) has the molecular formula C29H42F8O4 and a molecular weight of 606.64 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene
PubChem CID144773871
Molecular FormulaC29H42F8O4
Molecular Weight606.64 g/mol
Exact Mass606.30
IUPAC Name1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene
SMILESCC.CC.CC.COc1cc(C)ccc1OCCOC(F)(F)F.Cc1ccc(OCC2CC2(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F5O.C11H13F3O3.3C2H6/c1-7-2-3-10(9(4-7)12(15,16)17)18-6-8-5-11(8,13)14;1-8-3-4-9(10(7-8)15-2)16-5-6-17-11(12,13)14;3*1-2/h2-4,8H,5-6H2,1H3;3-4,7H,5-6H2,1-2H3;3*1-2H3
InChIKeyKMZOMEDOVHXAAX-UHFFFAOYSA-N
XLogP10.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene
CID 58550881
1,4-dimethyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 81004746
1-(fluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 145450835
(1S)-1-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 79016651
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
2-methoxy-4-methyl-1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]benzene
CID 2284300
1-(2-methoxyethoxymethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 91496733
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173
1-[2-(2-methoxy-4-methylphenoxy)ethoxy]pyrrolidine-2,5-dione
CID 2221477
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cycloheptanamine
CID 62571722
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene (CID 144773871) is 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene is CC.CC.CC.COc1cc(C)ccc1OCCOC(F)(F)F.Cc1ccc(OCC2CC2(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene?
The InChIKey is KMZOMEDOVHXAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O.C11H13F3O3.3C2H6/c1-7-2-3-10(9(4-7)12(15,16)17)18-6-8-5-11(8,13)14;1-8-3-4-9(10(7-8)15-2)16-5-6-17-11(12,13)14;3*1-2/h2-4,8H,5-6H2,1H3;3-4,7H,5-6H2,1-2H3;3*1-2H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene?
1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene has a molecular weight of 606.64 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methoxy]-4-methyl-2-(trifluoromethyl)benzene;ethane;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene is sourced from PubChem (CID 144773871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).