N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

C14H13F2NO2S — CID 28542233

IUPACN-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCc1ccc(CNc2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C14H13F2NO2S/c1-2-10-4-5-11(20-10)8-17-9-3-6-12-13(7-9)19-14(15,16)18-12/h3-7,17H,2,8H2,1H3
InChIKeyDENMQDGKZKHHJI-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.24
Rot. Bonds4

About N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 28542233) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID28542233
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCc1ccc(CNc2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C14H13F2NO2S/c1-2-10-4-5-11(20-10)8-17-9-3-6-12-13(7-9)19-14(15,16)18-12/h3-7,17H,2,8H2,1H3
InChIKeyDENMQDGKZKHHJI-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 28542233) is N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is CCc1ccc(CNc2ccc3c(c2)OC(F)(F)O3)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is DENMQDGKZKHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-2-10-4-5-11(20-10)8-17-9-3-6-12-13(7-9)19-14(15,16)18-12/h3-7,17H,2,8H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 297.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 28542233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).