dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium

C15H17F3N3O2S+ — CID 9184290

IUPACdimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium
SMILESC[NH+](C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C15H16F3N3O2S/c1-20(2)13(14-4-3-7-24-14)9-19-11-6-5-10(15(16,17)18)8-12(11)21(22)23/h3-8,13,19H,9H2,1-2H3/p+1/t13-/m0/s1
InChIKeyGPVMVWQRLJNYOU-ZDUSSCGKSA-O
MW360.38 g/mol
LogP2.97
Rot. Bonds6

About dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium

dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium (PubChem CID 9184290) has the molecular formula C15H17F3N3O2S+ and a molecular weight of 360.38 g/mol. Its IUPAC name is dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium
PubChem CID9184290
Molecular FormulaC15H17F3N3O2S+
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Namedimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium
SMILESC[NH+](C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C15H16F3N3O2S/c1-20(2)13(14-4-3-7-24-14)9-19-11-6-5-10(15(16,17)18)8-12(11)21(22)23/h3-8,13,19H,9H2,1-2H3/p+1/t13-/m0/s1
InChIKeyGPVMVWQRLJNYOU-ZDUSSCGKSA-O
XLogP2.97
TPSA59.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.97
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 dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium?
The IUPAC name of dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium (CID 9184290) is dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium?
The canonical SMILES for dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium is C[NH+](C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium?
The InChIKey is GPVMVWQRLJNYOU-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H16F3N3O2S/c1-20(2)13(14-4-3-7-24-14)9-19-11-6-5-10(15(16,17)18)8-12(11)21(22)23/h3-8,13,19H,9H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium?
dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium has a molecular weight of 360.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-2-[2-nitro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 9184290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).