N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine

C20H31FN2S — CID 167218645

IUPACN'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine
SMILESCCCCC(CC)CCNCCN(CF)c1cccc2sccc12
InChIInChI=1S/C20H31FN2S/c1-3-5-7-17(4-2)10-12-22-13-14-23(16-21)19-8-6-9-20-18(19)11-15-24-20/h6,8-9,11,15,17,22H,3-5,7,10,12-14,16H2,1-2H3
InChIKeyLCNPFJPTTXBLEY-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.83
Rot. Bonds12

About N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine

N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine (PubChem CID 167218645) has the molecular formula C20H31FN2S and a molecular weight of 350.55 g/mol. Its IUPAC name is N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine
PubChem CID167218645
Molecular FormulaC20H31FN2S
Molecular Weight350.55 g/mol
Exact Mass350.22
IUPAC NameN'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine
SMILESCCCCC(CC)CCNCCN(CF)c1cccc2sccc12
InChIInChI=1S/C20H31FN2S/c1-3-5-7-17(4-2)10-12-22-13-14-23(16-21)19-8-6-9-20-18(19)11-15-24-20/h6,8-9,11,15,17,22H,3-5,7,10,12-14,16H2,1-2H3
InChIKeyLCNPFJPTTXBLEY-UHFFFAOYSA-N
XLogP5.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine 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 N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine?
The IUPAC name of N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine (CID 167218645) is N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine is CCCCC(CC)CCNCCN(CF)c1cccc2sccc12.
What is the InChIKey of N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine?
The InChIKey is LCNPFJPTTXBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2S/c1-3-5-7-17(4-2)10-12-22-13-14-23(16-21)19-8-6-9-20-18(19)11-15-24-20/h6,8-9,11,15,17,22H,3-5,7,10,12-14,16H2,1-2H3.
What are the key properties of N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine?
N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine has a molecular weight of 350.55 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-benzothiophen-4-yl)-N-(3-ethylheptyl)-N'-(fluoromethyl)ethane-1,2-diamine is sourced from PubChem (CID 167218645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).