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

C10H9ClF3N2O4- — CID 16682161

IUPAC(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.[Cl-]
InChIInChI=1S/C10H9F3N2O4.ClH/c1-5(9(16)17)14-7-3-2-6(10(11,12)13)4-8(7)15(18)19;/h2-5,14H,1H3,(H,16,17);1H/p-1/t5-;/m0./s1
InChIKeyZTNLXRWSADKPMN-JEDNCBNOSA-M
MW313.64 g/mol
LogP-0.50
Rot. Bonds4

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

(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride (PubChem CID 16682161) has the molecular formula C10H9ClF3N2O4- and a molecular weight of 313.64 g/mol. Its IUPAC name is (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride.

Molecular Properties

Compound Name(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride
PubChem CID16682161
Molecular FormulaC10H9ClF3N2O4-
Molecular Weight313.64 g/mol
Exact Mass313.02
IUPAC Name(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.[Cl-]
InChIInChI=1S/C10H9F3N2O4.ClH/c1-5(9(16)17)14-7-3-2-6(10(11,12)13)4-8(7)15(18)19;/h2-5,14H,1H3,(H,16,17);1H/p-1/t5-;/m0./s1
InChIKeyZTNLXRWSADKPMN-JEDNCBNOSA-M
XLogP-0.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.64
LogP ≤ 5-0.50
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)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride?
The IUPAC name of (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride (CID 16682161) is (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride.
What is the SMILES notation for (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride?
The canonical SMILES for (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride is C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.[Cl-].
What is the InChIKey of (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride?
The InChIKey is ZTNLXRWSADKPMN-JEDNCBNOSA-M. The full InChI is InChI=1S/C10H9F3N2O4.ClH/c1-5(9(16)17)14-7-3-2-6(10(11,12)13)4-8(7)15(18)19;/h2-5,14H,1H3,(H,16,17);1H/p-1/t5-;/m0./s1.
What are the key properties of (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride?
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride has a molecular weight of 313.64 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid chloride is sourced from PubChem (CID 16682161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).