2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid

C10H9F3N2O5 — CID 66512196

IUPAC2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
SMILESN[C@H](c1cc(CC(=O)O)cc([N+](=O)[O-])c1O)C(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c11-10(12,13)9(14)5-1-4(3-7(16)17)2-6(8(5)18)15(19)20/h1-2,9,18H,3,14H2,(H,16,17)/t9-/m1/s1
InChIKeyRRQICTVMIPHWQA-SECBINFHSA-N
MW294.19 g/mol
LogP1.49
Rot. Bonds4

About 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid

2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid (PubChem CID 66512196) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
PubChem CID66512196
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Name2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
SMILESN[C@H](c1cc(CC(=O)O)cc([N+](=O)[O-])c1O)C(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c11-10(12,13)9(14)5-1-4(3-7(16)17)2-6(8(5)18)15(19)20/h1-2,9,18H,3,14H2,(H,16,17)/t9-/m1/s1
InChIKeyRRQICTVMIPHWQA-SECBINFHSA-N
XLogP1.49
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid
CID 66512144
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
CID 66511932
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
CID 165351606
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid (CID 66512196) is 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid is N[C@H](c1cc(CC(=O)O)cc([N+](=O)[O-])c1O)C(F)(F)F.
What is the InChIKey of 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid?
The InChIKey is RRQICTVMIPHWQA-SECBINFHSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c11-10(12,13)9(14)5-1-4(3-7(16)17)2-6(8(5)18)15(19)20/h1-2,9,18H,3,14H2,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid?
2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid has a molecular weight of 294.19 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid is sourced from PubChem (CID 66512196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).