ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene

C20H26F4O2 — CID 176686233

IUPACethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene
SMILESCC.COc1cccc(C(C)C)c1F.Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H13FO.C8H7F3O.C2H6/c1-7(2)8-5-4-6-9(12-3)10(8)11;1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h4-7H,1-3H3;2-5H,1H3;1-2H3
InChIKeyYCUCAXRHZIXANI-UHFFFAOYSA-N
MW374.42 g/mol
LogP6.88
Rot. Bonds3

About ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene

ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 176686233) has the molecular formula C20H26F4O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nameethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene
PubChem CID176686233
Molecular FormulaC20H26F4O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Nameethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene
SMILESCC.COc1cccc(C(C)C)c1F.Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H13FO.C8H7F3O.C2H6/c1-7(2)8-5-4-6-9(12-3)10(8)11;1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h4-7H,1-3H3;2-5H,1H3;1-2H3
InChIKeyYCUCAXRHZIXANI-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
1-fluoro-4-methoxy-2-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene
CID 176686118
2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158675389
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
1-[(1R)-1-(2-methoxyphenyl)ethyl]-2-methyl-4-(trifluoromethoxy)benzene
CID 134959786
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene
CID 163856487
1-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 82807584
2-(difluoromethyl)-1-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134617258
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene (CID 176686233) is ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene is CC.COc1cccc(C(C)C)c1F.Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is YCUCAXRHZIXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO.C8H7F3O.C2H6/c1-7(2)8-5-4-6-9(12-3)10(8)11;1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h4-7H,1-3H3;2-5H,1H3;1-2H3.
What are the key properties of ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 374.42 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 176686233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).