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

C10H8F3N2O5- — CID 7115950

IUPAC(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESO=C([O-])[C@H](CO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O5/c11-10(12,13)5-1-2-6(8(3-5)15(19)20)14-7(4-16)9(17)18/h1-3,7,14,16H,4H2,(H,17,18)/p-1/t7-/m0/s1
InChIKeyNKPDNJKBGFEIEO-ZETCQYMHSA-M
MW293.18 g/mol
LogP0.14
Rot. Bonds5

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

(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 7115950) has the molecular formula C10H8F3N2O5- and a molecular weight of 293.18 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
PubChem CID7115950
Molecular FormulaC10H8F3N2O5-
Molecular Weight293.18 g/mol
Exact Mass293.04
IUPAC Name(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESO=C([O-])[C@H](CO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O5/c11-10(12,13)5-1-2-6(8(3-5)15(19)20)14-7(4-16)9(17)18/h1-3,7,14,16H,4H2,(H,17,18)/p-1/t7-/m0/s1
InChIKeyNKPDNJKBGFEIEO-ZETCQYMHSA-M
XLogP0.14
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 7115950) is (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is O=C([O-])[C@H](CO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is NKPDNJKBGFEIEO-ZETCQYMHSA-M. The full InChI is InChI=1S/C10H9F3N2O5/c11-10(12,13)5-1-2-6(8(3-5)15(19)20)14-7(4-16)9(17)18/h1-3,7,14,16H,4H2,(H,17,18)/p-1/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 293.18 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 7115950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).