[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate

C16H14F3NO4 — CID 171251058

IUPAC[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](N)c2ccc(OC(F)(F)F)cc2)cc1O
InChIInChI=1S/C16H14F3NO4/c1-9(21)23-14-7-4-11(8-13(14)22)15(20)10-2-5-12(6-3-10)24-16(17,18)19/h2-8,15,22H,20H2,1H3/t15-/m1/s1
InChIKeyUOMDYVJPMMWFMH-OAHLLOKOSA-N
MW341.29 g/mol
LogP3.26
Rot. Bonds4

About [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate

[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate (PubChem CID 171251058) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
PubChem CID171251058
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](N)c2ccc(OC(F)(F)F)cc2)cc1O
InChIInChI=1S/C16H14F3NO4/c1-9(21)23-14-7-4-11(8-13(14)22)15(20)10-2-5-12(6-3-10)24-16(17,18)19/h2-8,15,22H,20H2,1H3/t15-/m1/s1
InChIKeyUOMDYVJPMMWFMH-OAHLLOKOSA-N
XLogP3.26
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
CID 171244331
[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
CID 171233745
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate (CID 171251058) is [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@H](N)c2ccc(OC(F)(F)F)cc2)cc1O.
What is the InChIKey of [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate?
The InChIKey is UOMDYVJPMMWFMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-9(21)23-14-7-4-11(8-13(14)22)15(20)10-2-5-12(6-3-10)24-16(17,18)19/h2-8,15,22H,20H2,1H3/t15-/m1/s1.
What are the key properties of [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate?
[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate has a molecular weight of 341.29 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171251058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).