2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide

C13H14F2N2O3S — CID 107299298

IUPAC2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
SMILESCSC1(CNC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCC1
InChIInChI=1S/C13H14F2N2O3S/c1-21-13(5-2-6-13)7-16-12(18)10-8(14)3-4-9(11(10)15)17(19)20/h3-4H,2,5-7H2,1H3,(H,16,18)
InChIKeyOVXLJGLCBHTWLO-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.89
Rot. Bonds5

About 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide

2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide (PubChem CID 107299298) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
PubChem CID107299298
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
SMILESCSC1(CNC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCC1
InChIInChI=1S/C13H14F2N2O3S/c1-21-13(5-2-6-13)7-16-12(18)10-8(14)3-4-9(11(10)15)17(19)20/h3-4H,2,5-7H2,1H3,(H,16,18)
InChIKeyOVXLJGLCBHTWLO-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

N-[(1-ethylcyclobutyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103741643
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2,6-difluoro-3-nitro-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762271
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114751387
N-[(1-cyclopropylcyclopropyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103839394
N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 107122310
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide (CID 107299298) is 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide is CSC1(CNC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCC1.
What is the InChIKey of 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide?
The InChIKey is OVXLJGLCBHTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-21-13(5-2-6-13)7-16-12(18)10-8(14)3-4-9(11(10)15)17(19)20/h3-4H,2,5-7H2,1H3,(H,16,18).
What are the key properties of 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide?
2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide has a molecular weight of 316.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 107299298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).