(1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine

C15H16F3N3O2S — CID 9184291

IUPAC(1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(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/t13-/m0/s1
InChIKeyGPVMVWQRLJNYOU-ZDUSSCGKSA-N
MW359.37 g/mol
LogP4.39
Rot. Bonds6

About (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine

(1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 9184291) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine
PubChem CID9184291
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name(1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(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/t13-/m0/s1
InChIKeyGPVMVWQRLJNYOU-ZDUSSCGKSA-N
XLogP4.39
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine (CID 9184291) is (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine is CN(C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is GPVMVWQRLJNYOU-ZDUSSCGKSA-N. 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/t13-/m0/s1.
What are the key properties of (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine?
(1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 359.37 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 9184291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).