N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide

C11H14BrF2NOS — CID 107491841

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CCBr)CC(F)F)sc1C
InChIInChI=1S/C11H14BrF2NOS/c1-7-5-9(17-8(7)2)11(16)15(4-3-12)6-10(13)14/h5,10H,3-4,6H2,1-2H3
InChIKeyYPJRMABYQQJROT-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.47
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 107491841) has the molecular formula C11H14BrF2NOS and a molecular weight of 326.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID107491841
Molecular FormulaC11H14BrF2NOS
Molecular Weight326.21 g/mol
Exact Mass324.99
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CCBr)CC(F)F)sc1C
InChIInChI=1S/C11H14BrF2NOS/c1-7-5-9(17-8(7)2)11(16)15(4-3-12)6-10(13)14/h5,10H,3-4,6H2,1-2H3
InChIKeyYPJRMABYQQJROT-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.47
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-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide (CID 107491841) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(CCBr)CC(F)F)sc1C.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is YPJRMABYQQJROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NOS/c1-7-5-9(17-8(7)2)11(16)15(4-3-12)6-10(13)14/h5,10H,3-4,6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 326.21 g/mol, XLogP of 3.47, 5 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-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 107491841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).