methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate

C14H16F4O3 — CID 102746818

IUPACmethyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C14H16F4O3/c1-3-4-5-12(13(19)20-2)21-9-6-7-11(15)10(8-9)14(16,17)18/h6-8,12H,3-5H2,1-2H3
InChIKeyWCULUESFDUZHMR-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate

methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate (PubChem CID 102746818) has the molecular formula C14H16F4O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
PubChem CID102746818
Molecular FormulaC14H16F4O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Namemethyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C14H16F4O3/c1-3-4-5-12(13(19)20-2)21-9-6-7-11(15)10(8-9)14(16,17)18/h6-8,12H,3-5H2,1-2H3
InChIKeyWCULUESFDUZHMR-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
CID 156827583
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propylpentan-1-amine
CID 102747436
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
ethyl 2-(3,5-difluorophenoxy)hexanoate
CID 134817597
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate?
The IUPAC name of methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate (CID 102746818) is methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate.
What is the SMILES notation for methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate?
The canonical SMILES for methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate is CCCCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate?
The InChIKey is WCULUESFDUZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O3/c1-3-4-5-12(13(19)20-2)21-9-6-7-11(15)10(8-9)14(16,17)18/h6-8,12H,3-5H2,1-2H3.
What are the key properties of methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate?
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate has a molecular weight of 308.27 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate is sourced from PubChem (CID 102746818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).