4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide

C14H11Br2F2NOS — CID 112725711

IUPAC4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H11Br2F2NOS/c1-2-19(7-8-3-4-10(17)11(18)5-8)14(20)12-6-9(15)13(16)21-12/h3-6H,2,7H2,1H3
InChIKeySYOAETVTUJOLLN-UHFFFAOYSA-N
MW439.12 g/mol
LogP5.21
Rot. Bonds4

About 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide

4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide (PubChem CID 112725711) has the molecular formula C14H11Br2F2NOS and a molecular weight of 439.12 g/mol. Its IUPAC name is 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide
PubChem CID112725711
Molecular FormulaC14H11Br2F2NOS
Molecular Weight439.12 g/mol
Exact Mass436.89
IUPAC Name4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H11Br2F2NOS/c1-2-19(7-8-3-4-10(17)11(18)5-8)14(20)12-6-9(15)13(16)21-12/h3-6H,2,7H2,1H3
InChIKeySYOAETVTUJOLLN-UHFFFAOYSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.12
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dibromo-N-ethyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 32581945
5-bromo-N-[(3,4-difluorophenyl)methyl]-N,4-dimethylthiophene-2-carboxamide
CID 79930066
4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide
CID 78909790
4,5-dibromo-N-ethyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 112725701
N-(2-aminoethyl)-N-benzyl-4,5-dibromothiophene-2-carboxamide
CID 104859435
4,5-dibromo-N-[3-(diethylamino)propyl]-N-ethylthiophene-2-carboxamide
CID 102993490
N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
CID 112733333
N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide
CID 107948752
4,5-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47180850
2-amino-N-[(3,4-difluorophenyl)methyl]-N-ethylpropanamide
CID 54872566
N-[(3,4-difluorophenyl)methyl]-N-ethyl-2-(propan-2-ylamino)acetamide
CID 54872580
N-[(3,4-difluorophenyl)methyl]-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63858873

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide (CID 112725711) is 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide?
The InChIKey is SYOAETVTUJOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2F2NOS/c1-2-19(7-8-3-4-10(17)11(18)5-8)14(20)12-6-9(15)13(16)21-12/h3-6H,2,7H2,1H3.
What are the key properties of 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide?
4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide has a molecular weight of 439.12 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide is sourced from PubChem (CID 112725711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).