N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide

C14H16ClFN2O3 — CID 115364005

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide
SMILESO=C(NCC1(CCl)CCCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClFN2O3/c15-8-14(5-1-2-6-14)9-17-13(19)11-7-10(16)3-4-12(11)18(20)21/h3-4,7H,1-2,5-6,8-9H2,(H,17,19)
InChIKeyVLAANNDFXXLREM-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.26
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide

N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide (PubChem CID 115364005) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide
PubChem CID115364005
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide
SMILESO=C(NCC1(CCl)CCCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClFN2O3/c15-8-14(5-1-2-6-14)9-17-13(19)11-7-10(16)3-4-12(11)18(20)21/h3-4,7H,1-2,5-6,8-9H2,(H,17,19)
InChIKeyVLAANNDFXXLREM-UHFFFAOYSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.26
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-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
5-fluoro-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742455
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 42266014
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
CID 106144371
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
CID 103969519
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
5-fluoro-N-[(2-hydroxyphenyl)methyl]-2-nitrobenzamide
CID 115735454

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide (CID 115364005) is N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide is O=C(NCC1(CCl)CCCC1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide?
The InChIKey is VLAANNDFXXLREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-8-14(5-1-2-6-14)9-17-13(19)11-7-10(16)3-4-12(11)18(20)21/h3-4,7H,1-2,5-6,8-9H2,(H,17,19).
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide?
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide has a molecular weight of 314.74 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 115364005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).