N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline

C13H10F5NS — CID 115281522

IUPACN-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCCc1ccc(CNc2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C13H10F5NS/c1-2-6-3-4-7(20-6)5-19-13-11(17)9(15)8(14)10(16)12(13)18/h3-4,19H,2,5H2,1H3
InChIKeyXQXRGRHXORYDIT-UHFFFAOYSA-N
MW307.29 g/mol
LogP4.62
Rot. Bonds4

About N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline

N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 115281522) has the molecular formula C13H10F5NS and a molecular weight of 307.29 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID115281522
Molecular FormulaC13H10F5NS
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCCc1ccc(CNc2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C13H10F5NS/c1-2-6-3-4-7(20-6)5-19-13-11(17)9(15)8(14)10(16)12(13)18/h3-4,19H,2,5H2,1H3
InChIKeyXQXRGRHXORYDIT-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline (CID 115281522) is N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline is CCc1ccc(CNc2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is XQXRGRHXORYDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NS/c1-2-6-3-4-7(20-6)5-19-13-11(17)9(15)8(14)10(16)12(13)18/h3-4,19H,2,5H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 307.29 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 115281522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).