1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine

C17H19FN2O2S — CID 11302081

IUPAC1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc(CCF)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O2S/c1-19(2)12-14-5-3-4-6-16(14)23-17-8-7-13(9-10-18)11-15(17)20(21)22/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZXFOVNPZUIIVAV-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 11302081) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID11302081
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc(CCF)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O2S/c1-19(2)12-14-5-3-4-6-16(14)23-17-8-7-13(9-10-18)11-15(17)20(21)22/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZXFOVNPZUIIVAV-UHFFFAOYSA-N
XLogP4.32
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
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'}

Analyze 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine (CID 11302081) is 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1Sc1ccc(CCF)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is ZXFOVNPZUIIVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-19(2)12-14-5-3-4-6-16(14)23-17-8-7-13(9-10-18)11-15(17)20(21)22/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 334.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11302081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).