methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate

C17H16F3NO3 — CID 89382606

IUPACmethyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Oc2ccc(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO3/c1-10(11-3-5-12(6-4-11)16(22)23-2)24-13-7-8-15(21)14(9-13)17(18,19)20/h3-10H,21H2,1-2H3
InChIKeyUFGFSQSSZWCSRO-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.21
Rot. Bonds4

About methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate

methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate (PubChem CID 89382606) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate
PubChem CID89382606
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namemethyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Oc2ccc(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO3/c1-10(11-3-5-12(6-4-11)16(22)23-2)24-13-7-8-15(21)14(9-13)17(18,19)20/h3-10H,21H2,1-2H3
InChIKeyUFGFSQSSZWCSRO-UHFFFAOYSA-N
XLogP4.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.21
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

methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline
CID 89382576
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
CID 66512963
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate (CID 89382606) is methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate is COC(=O)c1ccc(C(C)Oc2ccc(N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate?
The InChIKey is UFGFSQSSZWCSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-10(11-3-5-12(6-4-11)16(22)23-2)24-13-7-8-15(21)14(9-13)17(18,19)20/h3-10H,21H2,1-2H3.
What are the key properties of methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate?
methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate has a molecular weight of 339.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate is sourced from PubChem (CID 89382606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).