3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide

C13H12ClFN2OS — CID 61116554

IUPAC3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H12ClFN2OS/c1-17(7-9-3-5-12(14)19-9)13(18)8-2-4-10(15)11(16)6-8/h2-6H,7,16H2,1H3
InChIKeyYNFVYYITGKCPPC-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.39
Rot. Bonds3

About 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide

3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide (PubChem CID 61116554) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
PubChem CID61116554
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H12ClFN2OS/c1-17(7-9-3-5-12(14)19-9)13(18)8-2-4-10(15)11(16)6-8/h2-6H,7,16H2,1H3
InChIKeyYNFVYYITGKCPPC-UHFFFAOYSA-N
XLogP3.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 54906056
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-sulfamoylbenzamide
CID 9107639
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzamide
CID 103809483
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-5-carboxamide
CID 60937937
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-hydroxy-N-methylbenzamide
CID 104928275
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-4-(propylamino)benzamide
CID 62179777
3-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 29214137
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 103601272
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 9107741

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide (CID 61116554) is 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide is CN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide?
The InChIKey is YNFVYYITGKCPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-17(7-9-3-5-12(14)19-9)13(18)8-2-4-10(15)11(16)6-8/h2-6H,7,16H2,1H3.
What are the key properties of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide?
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 61116554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).