3-(1,1-difluoroethyl)-1-benzothiophen-5-amine

C10H9F2NS — CID 84679663

IUPAC3-(1,1-difluoroethyl)-1-benzothiophen-5-amine
SMILESCC(F)(F)c1csc2ccc(N)cc12
InChIInChI=1S/C10H9F2NS/c1-10(11,12)8-5-14-9-3-2-6(13)4-7(8)9/h2-5H,13H2,1H3
InChIKeyLGEFUSYYRQGSBL-UHFFFAOYSA-N
MW213.25 g/mol
LogP3.60
Rot. Bonds1

About 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine

3-(1,1-difluoroethyl)-1-benzothiophen-5-amine (PubChem CID 84679663) has the molecular formula C10H9F2NS and a molecular weight of 213.25 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-benzothiophen-5-amine
PubChem CID84679663
Molecular FormulaC10H9F2NS
Molecular Weight213.25 g/mol
Exact Mass213.04
IUPAC Name3-(1,1-difluoroethyl)-1-benzothiophen-5-amine
SMILESCC(F)(F)c1csc2ccc(N)cc12
InChIInChI=1S/C10H9F2NS/c1-10(11,12)8-5-14-9-3-2-6(13)4-7(8)9/h2-5H,13H2,1H3
InChIKeyLGEFUSYYRQGSBL-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine?
The IUPAC name of 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine (CID 84679663) is 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine is CC(F)(F)c1csc2ccc(N)cc12.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine?
The InChIKey is LGEFUSYYRQGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NS/c1-10(11,12)8-5-14-9-3-2-6(13)4-7(8)9/h2-5H,13H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine?
3-(1,1-difluoroethyl)-1-benzothiophen-5-amine has a molecular weight of 213.25 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-benzothiophen-5-amine is sourced from PubChem (CID 84679663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).