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

C12H13ClF3N2O4- — CID 16682162

IUPAC(2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.[Cl-]
InChIInChI=1S/C12H13F3N2O4.ClH/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21;/h3-6,10,16H,1-2H3,(H,18,19);1H/p-1/t10-;/m0./s1
InChIKeyJODFZVPMJAXQLQ-PPHPATTJSA-M
MW341.69 g/mol
LogP0.14
Rot. Bonds5

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

(2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride (PubChem CID 16682162) has the molecular formula C12H13ClF3N2O4- and a molecular weight of 341.69 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride
PubChem CID16682162
Molecular FormulaC12H13ClF3N2O4-
Molecular Weight341.69 g/mol
Exact Mass341.05
IUPAC Name(2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.[Cl-]
InChIInChI=1S/C12H13F3N2O4.ClH/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21;/h3-6,10,16H,1-2H3,(H,18,19);1H/p-1/t10-;/m0./s1
InChIKeyJODFZVPMJAXQLQ-PPHPATTJSA-M
XLogP0.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.69
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride?
The IUPAC name of (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride (CID 16682162) is (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride.
What is the SMILES notation for (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride?
The canonical SMILES for (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.[Cl-].
What is the InChIKey of (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride?
The InChIKey is JODFZVPMJAXQLQ-PPHPATTJSA-M. The full InChI is InChI=1S/C12H13F3N2O4.ClH/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21;/h3-6,10,16H,1-2H3,(H,18,19);1H/p-1/t10-;/m0./s1.
What are the key properties of (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride?
(2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride has a molecular weight of 341.69 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid chloride is sourced from PubChem (CID 16682162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).