(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid

C10H9F3N2O5 — CID 126600561

IUPAC(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)[C@@H](O)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O5/c11-10(12,13)6-3-5(1-2-7(6)15(19)20)14-4-8(16)9(17)18/h1-3,8,14,16H,4H2,(H,17,18)/t8-/m0/s1
InChIKeyOISRYRNNZXFNON-QMMMGPOBSA-N
MW294.19 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid

(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 126600561) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID126600561
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Name(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)[C@@H](O)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O5/c11-10(12,13)6-3-5(1-2-7(6)15(19)20)14-4-8(16)9(17)18/h1-3,8,14,16H,4H2,(H,17,18)/t8-/m0/s1
InChIKeyOISRYRNNZXFNON-QMMMGPOBSA-N
XLogP1.47
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 71925169
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone
CID 110823652
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid (CID 126600561) is (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid is O=C(O)[C@@H](O)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is OISRYRNNZXFNON-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c11-10(12,13)6-3-5(1-2-7(6)15(19)20)14-4-8(16)9(17)18/h1-3,8,14,16H,4H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid?
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 294.19 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 126600561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).