2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid

C10H9F4NO3 — CID 66512144

IUPAC2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid
SMILESN[C@@H](c1cc(CC(=O)O)cc(F)c1O)C(F)(F)F
InChIInChI=1S/C10H9F4NO3/c11-6-2-4(3-7(16)17)1-5(8(6)18)9(15)10(12,13)14/h1-2,9,18H,3,15H2,(H,16,17)/t9-/m0/s1
InChIKeyYZRWMUIZFLYQPA-VIFPVBQESA-N
MW267.18 g/mol
LogP1.72
Rot. Bonds3

About 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid

2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid (PubChem CID 66512144) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid
PubChem CID66512144
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid
SMILESN[C@@H](c1cc(CC(=O)O)cc(F)c1O)C(F)(F)F
InChIInChI=1S/C10H9F4NO3/c11-6-2-4(3-7(16)17)1-5(8(6)18)9(15)10(12,13)14/h1-2,9,18H,3,15H2,(H,16,17)/t9-/m0/s1
InChIKeyYZRWMUIZFLYQPA-VIFPVBQESA-N
XLogP1.72
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid (CID 66512144) is 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid is N[C@@H](c1cc(CC(=O)O)cc(F)c1O)C(F)(F)F.
What is the InChIKey of 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid?
The InChIKey is YZRWMUIZFLYQPA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9F4NO3/c11-6-2-4(3-7(16)17)1-5(8(6)18)9(15)10(12,13)14/h1-2,9,18H,3,15H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid?
2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid has a molecular weight of 267.18 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 66512144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).