4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide

C14H16F2N2O3 — CID 63820662

IUPAC4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
SMILESCC1(CNC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C14H16F2N2O3/c1-14(4-2-3-5-14)8-17-13(19)9-6-10(15)11(16)7-12(9)18(20)21/h6-7H,2-5,8H2,1H3,(H,17,19)
InChIKeyJGDWVGDACDVCOC-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.18
Rot. Bonds4

About 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide

4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide (PubChem CID 63820662) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
PubChem CID63820662
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
SMILESCC1(CNC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C14H16F2N2O3/c1-14(4-2-3-5-14)8-17-13(19)9-6-10(15)11(16)7-12(9)18(20)21/h6-7H,2-5,8H2,1H3,(H,17,19)
InChIKeyJGDWVGDACDVCOC-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
2-amino-4,5-difluoro-N-[(1-methylcyclobutyl)methyl]benzamide
CID 114107072
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319
N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
CID 104705327
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide
CID 63889571
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide (CID 63820662) is 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide is CC1(CNC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide?
The InChIKey is JGDWVGDACDVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-14(4-2-3-5-14)8-17-13(19)9-6-10(15)11(16)7-12(9)18(20)21/h6-7H,2-5,8H2,1H3,(H,17,19).
What are the key properties of 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide?
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide has a molecular weight of 298.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 63820662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).