N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

C13H10ClF4NOS — CID 107491958

IUPACN-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2ccc(F)cc2s1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C13H10ClF4NOS/c14-3-4-19(7-13(16,17)18)12(20)11-5-8-1-2-9(15)6-10(8)21-11/h1-2,5-6H,3-4,7H2
InChIKeyXFLTUISPQFUYFS-UHFFFAOYSA-N
MW339.74 g/mol
LogP4.28
Rot. Bonds4

About N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (PubChem CID 107491958) has the molecular formula C13H10ClF4NOS and a molecular weight of 339.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
PubChem CID107491958
Molecular FormulaC13H10ClF4NOS
Molecular Weight339.74 g/mol
Exact Mass339.01
IUPAC NameN-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2ccc(F)cc2s1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C13H10ClF4NOS/c14-3-4-19(7-13(16,17)18)12(20)11-5-8-1-2-9(15)6-10(8)21-11/h1-2,5-6H,3-4,7H2
InChIKeyXFLTUISPQFUYFS-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (CID 107491958) is N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is O=C(c1cc2ccc(F)cc2s1)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XFLTUISPQFUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF4NOS/c14-3-4-19(7-13(16,17)18)12(20)11-5-8-1-2-9(15)6-10(8)21-11/h1-2,5-6H,3-4,7H2.
What are the key properties of N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 339.74 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107491958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).