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

C12H13F3N2O5 — CID 126600468

IUPAC(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
SMILESCC[C@](O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H13F3N2O5/c1-2-11(20,10(18)19)6-16-7-3-4-9(17(21)22)8(5-7)12(13,14)15/h3-5,16,20H,2,6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyUUMVTVMEGRSBHJ-NSHDSACASA-N
MW322.24 g/mol
LogP2.25
Rot. Bonds6

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

(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid (PubChem CID 126600468) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
PubChem CID126600468
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Name(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
SMILESCC[C@](O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H13F3N2O5/c1-2-11(20,10(18)19)6-16-7-3-4-9(17(21)22)8(5-7)12(13,14)15/h3-5,16,20H,2,6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyUUMVTVMEGRSBHJ-NSHDSACASA-N
XLogP2.25
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.25
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

2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
CID 133340676
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340806
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid (CID 126600468) is (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid is CC[C@](O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?
The InChIKey is UUMVTVMEGRSBHJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-2-11(20,10(18)19)6-16-7-3-4-9(17(21)22)8(5-7)12(13,14)15/h3-5,16,20H,2,6H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid has a molecular weight of 322.24 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid is sourced from PubChem (CID 126600468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).