3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine

C15H10F4N2S — CID 86582779

IUPAC3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F4N2S/c16-11-6-5-8(7-10(11)15(17,18)19)21-13-9-3-1-2-4-12(9)22-14(13)20/h1-7,21H,20H2
InChIKeySHZMAXSIYKVWTC-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.39
Rot. Bonds2

About 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine

3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine (PubChem CID 86582779) has the molecular formula C15H10F4N2S and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
PubChem CID86582779
Molecular FormulaC15H10F4N2S
Molecular Weight326.32 g/mol
Exact Mass326.05
IUPAC Name3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F4N2S/c16-11-6-5-8(7-10(11)15(17,18)19)21-13-9-3-1-2-4-12(9)22-14(13)20/h1-7,21H,20H2
InChIKeySHZMAXSIYKVWTC-UHFFFAOYSA-N
XLogP5.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-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 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine (CID 86582779) is 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine is Nc1sc2ccccc2c1Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
The InChIKey is SHZMAXSIYKVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2S/c16-11-6-5-8(7-10(11)15(17,18)19)21-13-9-3-1-2-4-12(9)22-14(13)20/h1-7,21H,20H2.
What are the key properties of 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine has a molecular weight of 326.32 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86582779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).