4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide

C14H12Br2FNOS — CID 80536566

IUPAC4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide
SMILESCc1cc(F)ccc1CCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2FNOS/c1-8-6-10(17)3-2-9(8)4-5-18-14(19)12-7-11(15)13(16)20-12/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyCXOLXCSGHNUJGN-UHFFFAOYSA-N
MW421.13 g/mol
LogP4.69
Rot. Bonds4

About 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 80536566) has the molecular formula C14H12Br2FNOS and a molecular weight of 421.13 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide
PubChem CID80536566
Molecular FormulaC14H12Br2FNOS
Molecular Weight421.13 g/mol
Exact Mass418.90
IUPAC Name4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide
SMILESCc1cc(F)ccc1CCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2FNOS/c1-8-6-10(17)3-2-9(8)4-5-18-14(19)12-7-11(15)13(16)20-12/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyCXOLXCSGHNUJGN-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide (CID 80536566) is 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide is Cc1cc(F)ccc1CCNC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is CXOLXCSGHNUJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNOS/c1-8-6-10(17)3-2-9(8)4-5-18-14(19)12-7-11(15)13(16)20-12/h2-3,6-7H,4-5H2,1H3,(H,18,19).
What are the key properties of 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 421.13 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 80536566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).