2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H16F3NO3 — CID 115496221

IUPAC2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(Cc1ccc(O)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-9(6-10-2-4-11(18)5-3-10)17(7-12(19)20)8-13(14,15)16/h2-5,9,18H,6-8H2,1H3,(H,19,20)
InChIKeyPMUNPCHHROZIJV-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.27
Rot. Bonds6

About 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 115496221) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID115496221
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(Cc1ccc(O)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-9(6-10-2-4-11(18)5-3-10)17(7-12(19)20)8-13(14,15)16/h2-5,9,18H,6-8H2,1H3,(H,19,20)
InChIKeyPMUNPCHHROZIJV-UHFFFAOYSA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl-[1-(4-hydroxyphenyl)propan-2-yl]amino]acetic acid
CID 115496222
2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266512
4-[2-[bis(2-methylpropyl)amino]propyl]phenol
CID 82981802
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266261
2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid
CID 115496177
2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
CID 10587477
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-[1-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
2-[1-(4-ethoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263710
4-hydroxy-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009058

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 115496221) is 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(Cc1ccc(O)cc1)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PMUNPCHHROZIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-9(6-10-2-4-11(18)5-3-10)17(7-12(19)20)8-13(14,15)16/h2-5,9,18H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 291.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 115496221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).