N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide

C15H15F2NO2S — CID 155803377

IUPACN-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)N(C(=O)c1csc2ccccc12)C(=O)C(F)F
InChIInChI=1S/C15H15F2NO2S/c1-15(2,3)18(14(20)12(16)17)13(19)10-8-21-11-7-5-4-6-9(10)11/h4-8,12H,1-3H3
InChIKeyDDPQYTZYPBVZFR-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.93
Rot. Bonds2

About N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide

N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide (PubChem CID 155803377) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide
PubChem CID155803377
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC NameN-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)N(C(=O)c1csc2ccccc12)C(=O)C(F)F
InChIInChI=1S/C15H15F2NO2S/c1-15(2,3)18(14(20)12(16)17)13(19)10-8-21-11-7-5-4-6-9(10)11/h4-8,12H,1-3H3
InChIKeyDDPQYTZYPBVZFR-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide (CID 155803377) is N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide is CC(C)(C)N(C(=O)c1csc2ccccc12)C(=O)C(F)F.
What is the InChIKey of N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide?
The InChIKey is DDPQYTZYPBVZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-15(2,3)18(14(20)12(16)17)13(19)10-8-21-11-7-5-4-6-9(10)11/h4-8,12H,1-3H3.
What are the key properties of N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide?
N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 155803377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).