2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline

C21H23FN2S — CID 22446398

IUPAC2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline
SMILESCN(C)Cc1ccc(-c2cc(-c3ccc(F)cc3N(C)C)cs2)cc1
InChIInChI=1S/C21H23FN2S/c1-23(2)13-15-5-7-16(8-6-15)21-11-17(14-25-21)19-10-9-18(22)12-20(19)24(3)4/h5-12,14H,13H2,1-4H3
InChIKeyBYSXVSJHBJNZJE-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.35
Rot. Bonds5

About 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline

2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline (PubChem CID 22446398) has the molecular formula C21H23FN2S and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline
PubChem CID22446398
Molecular FormulaC21H23FN2S
Molecular Weight354.49 g/mol
Exact Mass354.16
IUPAC Name2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline
SMILESCN(C)Cc1ccc(-c2cc(-c3ccc(F)cc3N(C)C)cs2)cc1
InChIInChI=1S/C21H23FN2S/c1-23(2)13-15-5-7-16(8-6-15)21-11-17(14-25-21)19-10-9-18(22)12-20(19)24(3)4/h5-12,14H,13H2,1-4H3
InChIKeyBYSXVSJHBJNZJE-UHFFFAOYSA-N
XLogP5.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline?
The IUPAC name of 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline (CID 22446398) is 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline?
The canonical SMILES for 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline is CN(C)Cc1ccc(-c2cc(-c3ccc(F)cc3N(C)C)cs2)cc1.
What is the InChIKey of 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline?
The InChIKey is BYSXVSJHBJNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2S/c1-23(2)13-15-5-7-16(8-6-15)21-11-17(14-25-21)19-10-9-18(22)12-20(19)24(3)4/h5-12,14H,13H2,1-4H3.
What are the key properties of 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline?
2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline has a molecular weight of 354.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-3-yl]-5-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 22446398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).