2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide

C14H12Br2FNOS — CID 107962299

IUPAC2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2cc(Br)sc2Br)cc1F
InChIInChI=1S/C14H12Br2FNOS/c1-7-3-4-9(5-11(7)17)8(2)18-14(19)10-6-12(15)20-13(10)16/h3-6,8H,1-2H3,(H,18,19)
InChIKeyBIOBRXAPUNLJJK-UHFFFAOYSA-N
MW421.13 g/mol
LogP5.21
Rot. Bonds3

About 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide

2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide (PubChem CID 107962299) has the molecular formula C14H12Br2FNOS and a molecular weight of 421.13 g/mol. Its IUPAC name is 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide
PubChem CID107962299
Molecular FormulaC14H12Br2FNOS
Molecular Weight421.13 g/mol
Exact Mass418.90
IUPAC Name2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2cc(Br)sc2Br)cc1F
InChIInChI=1S/C14H12Br2FNOS/c1-7-3-4-9(5-11(7)17)8(2)18-14(19)10-6-12(15)20-13(10)16/h3-6,8H,1-2H3,(H,18,19)
InChIKeyBIOBRXAPUNLJJK-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.13
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-[1-(4-fluorophenyl)ethyl]thiophene-3-carboxamide
CID 113237232
N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide
CID 107959305
4-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 81232777
3-bromo-5-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]benzamide
CID 107952881
N-[1-(4-bromophenyl)ethyl]-3-fluoro-4-methylbenzamide
CID 45351842
2,5-dichloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 114918698
2-amino-3-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 105386943
4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-2-fluorobenzamide
CID 133262276
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60666298
3-bromo-2-chloro-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 103976921
2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 86669507
N-[1-(3-fluoro-4-methylphenyl)ethyl]-5-hydrazinylpyrazine-2-carboxamide
CID 107378513

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide (CID 107962299) is 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide is Cc1ccc(C(C)NC(=O)c2cc(Br)sc2Br)cc1F.
What is the InChIKey of 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide?
The InChIKey is BIOBRXAPUNLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNOS/c1-7-3-4-9(5-11(7)17)8(2)18-14(19)10-6-12(15)20-13(10)16/h3-6,8H,1-2H3,(H,18,19).
What are the key properties of 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide?
2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide has a molecular weight of 421.13 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 107962299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).