ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate

C20H22F3NO4 — CID 13477880

IUPACethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
SMILESCCOC(=O)CC(N)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3NO4/c1-3-26-19(25)12-18(24)13(2)27-15-8-10-17(11-9-15)28-16-6-4-14(5-7-16)20(21,22)23/h4-11,13,18H,3,12,24H2,1-2H3
InChIKeyFWCNVYRQYOUPBV-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.55
Rot. Bonds8

About ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate

ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate (PubChem CID 13477880) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
PubChem CID13477880
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Nameethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
SMILESCCOC(=O)CC(N)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3NO4/c1-3-26-19(25)12-18(24)13(2)27-15-8-10-17(11-9-15)28-16-6-4-14(5-7-16)20(21,22)23/h4-11,13,18H,3,12,24H2,1-2H3
InChIKeyFWCNVYRQYOUPBV-UHFFFAOYSA-N
XLogP4.55
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
CID 146594312
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 158004558
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
CID 88640269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The IUPAC name of ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate (CID 13477880) is ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate.
What is the SMILES notation for ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The canonical SMILES for ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate is CCOC(=O)CC(N)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
The InChIKey is FWCNVYRQYOUPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-3-26-19(25)12-18(24)13(2)27-15-8-10-17(11-9-15)28-16-6-4-14(5-7-16)20(21,22)23/h4-11,13,18H,3,12,24H2,1-2H3.
What are the key properties of ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate?
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate has a molecular weight of 397.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate is sourced from PubChem (CID 13477880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).