ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate

C14H18F3NO3 — CID 83037158

IUPACethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
SMILESCCCC(Oc1ccc(N)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H18F3NO3/c1-3-5-12(13(19)20-4-2)21-11-7-6-9(18)8-10(11)14(15,16)17/h6-8,12H,3-5,18H2,1-2H3
InChIKeyIACNJCBPSVLFDN-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate

ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate (PubChem CID 83037158) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
PubChem CID83037158
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
SMILESCCCC(Oc1ccc(N)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H18F3NO3/c1-3-5-12(13(19)20-4-2)21-11-7-6-9(18)8-10(11)14(15,16)17/h6-8,12H,3-5,18H2,1-2H3
InChIKeyIACNJCBPSVLFDN-UHFFFAOYSA-N
XLogP3.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline
CID 40788192
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propylpropanamide
CID 61388884
2-[4-amino-2-(trifluoromethyl)phenoxy]-N,N-diethylpropanamide
CID 61389463
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 61389475
ethyl 2-(4-aminonaphthalen-1-yl)oxypentanoate
CID 83037159
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline
CID 61389495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate?
The IUPAC name of ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate (CID 83037158) is ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate.
What is the SMILES notation for ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate?
The canonical SMILES for ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate is CCCC(Oc1ccc(N)cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate?
The InChIKey is IACNJCBPSVLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-5-12(13(19)20-4-2)21-11-7-6-9(18)8-10(11)14(15,16)17/h6-8,12H,3-5,18H2,1-2H3.
What are the key properties of ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate?
ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate has a molecular weight of 305.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate is sourced from PubChem (CID 83037158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).