N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide

C13H10BrF2NOS — CID 112696487

IUPACN-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2sccc2Br)c(F)cc1F
InChIInChI=1S/C13H10BrF2NOS/c1-7-4-8(11(16)5-10(7)15)13(18)17-6-12-9(14)2-3-19-12/h2-5H,6H2,1H3,(H,17,18)
InChIKeyMLSFKJANRNJMDH-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.03
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide

N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide (PubChem CID 112696487) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide
PubChem CID112696487
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2sccc2Br)c(F)cc1F
InChIInChI=1S/C13H10BrF2NOS/c1-7-4-8(11(16)5-10(7)15)13(18)17-6-12-9(14)2-3-19-12/h2-5H,6H2,1H3,(H,17,18)
InChIKeyMLSFKJANRNJMDH-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-fluorobenzamide
CID 78986020
N-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-fluorobenzamide
CID 78986114
N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-6-methoxybenzamide
CID 79209843
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide
CID 114033134
N-[(3-bromothiophen-2-yl)methyl]-2-hydroxy-5-methoxybenzamide
CID 78986095
5-bromo-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 79012096
2,4-difluoro-5-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 122145800
N-[(3-bromothiophen-2-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 78985898
N-[(3-bromothiophen-2-yl)methyl]thiophene-2-carboxamide
CID 78985953
N-[(3-bromothiophen-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 78962520
N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
CID 115549297

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide (CID 112696487) is N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide is Cc1cc(C(=O)NCc2sccc2Br)c(F)cc1F.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide?
The InChIKey is MLSFKJANRNJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c1-7-4-8(11(16)5-10(7)15)13(18)17-6-12-9(14)2-3-19-12/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide?
N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide has a molecular weight of 346.20 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide is sourced from PubChem (CID 112696487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).