methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C18H17F3O4 — CID 146594151

IUPACmethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O4/c1-17(2,16(22)23-3)25-15-10-8-14(9-11-15)24-13-6-4-12(5-7-13)18(19,20)21/h4-11H,1-3H3
InChIKeyBONGBEDEGOTFQT-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.83
Rot. Bonds5

About methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 146594151) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID146594151
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Namemethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O4/c1-17(2,16(22)23-3)25-15-10-8-14(9-11-15)24-13-6-4-12(5-7-13)18(19,20)21/h4-11H,1-3H3
InChIKeyBONGBEDEGOTFQT-UHFFFAOYSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594149
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
CID 59643448
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2,3-dimethyl-3-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 175409271
methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate
CID 60795789

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 146594151) is methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is COC(=O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is BONGBEDEGOTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4/c1-17(2,16(22)23-3)25-15-10-8-14(9-11-15)24-13-6-4-12(5-7-13)18(19,20)21/h4-11H,1-3H3.
What are the key properties of methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 354.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 146594151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).