N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C13H13BrF3NOS — CID 107492609

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(C1Cc2ccccc2S1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C13H13BrF3NOS/c14-5-6-18(8-13(15,16)17)12(19)11-7-9-3-1-2-4-10(9)20-11/h1-4,11H,5-8H2
InChIKeyCKZBDGGBRPEFGZ-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.49
Rot. Bonds4

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 107492609) has the molecular formula C13H13BrF3NOS and a molecular weight of 368.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID107492609
Molecular FormulaC13H13BrF3NOS
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(C1Cc2ccccc2S1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C13H13BrF3NOS/c14-5-6-18(8-13(15,16)17)12(19)11-7-9-3-1-2-4-10(9)20-11/h1-4,11H,5-8H2
InChIKeyCKZBDGGBRPEFGZ-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.49
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-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 107492609) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(C1Cc2ccccc2S1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is CKZBDGGBRPEFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NOS/c14-5-6-18(8-13(15,16)17)12(19)11-7-9-3-1-2-4-10(9)20-11/h1-4,11H,5-8H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 368.22 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107492609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).