N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide

C11H14BrF2NOS — CID 107491880

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)N(CCBr)CC(F)F)s1
InChIInChI=1S/C11H14BrF2NOS/c1-2-8-3-4-9(17-8)11(16)15(6-5-12)7-10(13)14/h3-4,10H,2,5-7H2,1H3
InChIKeyFLZPMZXHFHPNDG-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.41
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide (PubChem CID 107491880) 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)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide
PubChem CID107491880
Molecular FormulaC11H14BrF2NOS
Molecular Weight326.21 g/mol
Exact Mass324.99
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)N(CCBr)CC(F)F)s1
InChIInChI=1S/C11H14BrF2NOS/c1-2-8-3-4-9(17-8)11(16)15(6-5-12)7-10(13)14/h3-4,10H,2,5-7H2,1H3
InChIKeyFLZPMZXHFHPNDG-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.41
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)-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide (CID 107491880) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide is CCc1ccc(C(=O)N(CCBr)CC(F)F)s1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide?
The InChIKey is FLZPMZXHFHPNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NOS/c1-2-8-3-4-9(17-8)11(16)15(6-5-12)7-10(13)14/h3-4,10H,2,5-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-ethylthiophene-2-carboxamide has a molecular weight of 326.21 g/mol, XLogP of 3.41, 6 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)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 107491880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).