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

C13H13ClF2N2O3 — CID 106127655

IUPACN-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide
SMILESO=C(NCC1CCC(Cl)C1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H13ClF2N2O3/c14-8-2-1-7(5-8)6-17-13(19)11-9(15)3-4-10(12(11)16)18(20)21/h3-4,7-8H,1-2,5-6H2,(H,17,19)
InChIKeyRRIBPXYJZFORBS-UHFFFAOYSA-N
MW318.71 g/mol
LogP3.01
Rot. Bonds4

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

N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide (PubChem CID 106127655) has the molecular formula C13H13ClF2N2O3 and a molecular weight of 318.71 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide
PubChem CID106127655
Molecular FormulaC13H13ClF2N2O3
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide
SMILESO=C(NCC1CCC(Cl)C1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H13ClF2N2O3/c14-8-2-1-7(5-8)6-17-13(19)11-9(15)3-4-10(12(11)16)18(20)21/h3-4,7-8H,1-2,5-6H2,(H,17,19)
InChIKeyRRIBPXYJZFORBS-UHFFFAOYSA-N
XLogP3.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
N-(3-aminocyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773263
N-(2-aminocyclopropyl)-2,6-difluoro-3-nitrobenzamide
CID 79773195
2,6-difluoro-3-nitro-N-(oxan-2-ylmethyl)benzamide
CID 103740630
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
2-chloro-N-[(3-chlorocyclopentyl)methyl]-6-fluorobenzamide
CID 114147100
N-[(1-cyclopropylcyclopropyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103839394
N-[(3-chlorocyclopentyl)methyl]-2,5-difluorobenzamide
CID 106126996
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide (CID 106127655) is N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide is O=C(NCC1CCC(Cl)C1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide?
The InChIKey is RRIBPXYJZFORBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O3/c14-8-2-1-7(5-8)6-17-13(19)11-9(15)3-4-10(12(11)16)18(20)21/h3-4,7-8H,1-2,5-6H2,(H,17,19).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide?
N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide has a molecular weight of 318.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 106127655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).