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

C13H10ClFN2O3S — CID 62680930

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H10ClFN2O3S/c1-16(7-9-3-5-12(14)21-9)13(18)8-2-4-11(17(19)20)10(15)6-8/h2-6H,7H2,1H3
InChIKeyUKIJWORQCWEEMR-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.72
Rot. Bonds4

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

N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide (PubChem CID 62680930) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
PubChem CID62680930
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H10ClFN2O3S/c1-16(7-9-3-5-12(14)21-9)13(18)8-2-4-11(17(19)20)10(15)6-8/h2-6H,7H2,1H3
InChIKeyUKIJWORQCWEEMR-UHFFFAOYSA-N
XLogP3.72
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
CID 61116554
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
CID 62681106
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 54906056
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 39735708
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-hydroxy-N-methylbenzamide
CID 104928275
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-sulfamoylbenzamide
CID 9107639

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide (CID 62680930) is N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide is CN(Cc1ccc(Cl)s1)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide?
The InChIKey is UKIJWORQCWEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c1-16(7-9-3-5-12(14)21-9)13(18)8-2-4-11(17(19)20)10(15)6-8/h2-6H,7H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide has a molecular weight of 328.75 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 62680930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).