N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine

C19H27FN2S — CID 142905098

IUPACN-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine
SMILESCNCCCC(C)CN(C)c1cc(-c2ccc(F)cc2)sc1C
InChIInChI=1S/C19H27FN2S/c1-14(6-5-11-21-3)13-22(4)18-12-19(23-15(18)2)16-7-9-17(20)10-8-16/h7-10,12,14,21H,5-6,11,13H2,1-4H3
InChIKeyDACIPEPXVIBVMW-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.93
Rot. Bonds8

About N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine

N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine (PubChem CID 142905098) has the molecular formula C19H27FN2S and a molecular weight of 334.50 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine
PubChem CID142905098
Molecular FormulaC19H27FN2S
Molecular Weight334.50 g/mol
Exact Mass334.19
IUPAC NameN-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine
SMILESCNCCCC(C)CN(C)c1cc(-c2ccc(F)cc2)sc1C
InChIInChI=1S/C19H27FN2S/c1-14(6-5-11-21-3)13-22(4)18-12-19(23-15(18)2)16-7-9-17(20)10-8-16/h7-10,12,14,21H,5-6,11,13H2,1-4H3
InChIKeyDACIPEPXVIBVMW-UHFFFAOYSA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine?
The IUPAC name of N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine (CID 142905098) is N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine.
What is the SMILES notation for N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine?
The canonical SMILES for N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine is CNCCCC(C)CN(C)c1cc(-c2ccc(F)cc2)sc1C.
What is the InChIKey of N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine?
The InChIKey is DACIPEPXVIBVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2S/c1-14(6-5-11-21-3)13-22(4)18-12-19(23-15(18)2)16-7-9-17(20)10-8-16/h7-10,12,14,21H,5-6,11,13H2,1-4H3.
What are the key properties of N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine?
N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine has a molecular weight of 334.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine is sourced from PubChem (CID 142905098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).