N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide

C13H14ClFN2O3 — CID 106127301

IUPACN-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
SMILESO=C(NCC1CCC(Cl)C1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClFN2O3/c14-9-2-1-8(5-9)7-16-13(18)11-4-3-10(15)6-12(11)17(19)20/h3-4,6,8-9H,1-2,5,7H2,(H,16,18)
InChIKeyINXGPWIIRAWEPR-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.87
Rot. Bonds4

About N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide

N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide (PubChem CID 106127301) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
PubChem CID106127301
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
SMILESO=C(NCC1CCC(Cl)C1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClFN2O3/c14-9-2-1-8(5-9)7-16-13(18)11-4-3-10(15)6-12(11)17(19)20/h3-4,6,8-9H,1-2,5,7H2,(H,16,18)
InChIKeyINXGPWIIRAWEPR-UHFFFAOYSA-N
XLogP2.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.87
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

N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
N-[(3-chlorocyclopentyl)methyl]-2,5-difluorobenzamide
CID 106126996
N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 106127655
N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide
CID 139999053
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
N-[(3-chlorocyclopentyl)methyl]-4-fluorobenzamide
CID 106127378
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106131826
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280198

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide (CID 106127301) is N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide is O=C(NCC1CCC(Cl)C1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide?
The InChIKey is INXGPWIIRAWEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-9-2-1-8(5-9)7-16-13(18)11-4-3-10(15)6-12(11)17(19)20/h3-4,6,8-9H,1-2,5,7H2,(H,16,18).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide?
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide has a molecular weight of 300.72 g/mol, XLogP of 2.87, 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]-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 106127301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).