N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide

C17H19FN2O4 — CID 59243696

IUPACN-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NCC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O4/c1-2-8-24-16-14(18)9-13(10-15(16)20(22)23)17(21)19-11-12-6-4-3-5-7-12/h1,9-10,12H,3-8,11H2,(H,19,21)
InChIKeyBEDMJMZHERPMNP-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.06
Rot. Bonds6

About N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide

N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide (PubChem CID 59243696) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide
PubChem CID59243696
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC NameN-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NCC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O4/c1-2-8-24-16-14(18)9-13(10-15(16)20(22)23)17(21)19-11-12-6-4-3-5-7-12/h1,9-10,12H,3-8,11H2,(H,19,21)
InChIKeyBEDMJMZHERPMNP-UHFFFAOYSA-N
XLogP3.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445704
N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide
CID 59226988
N-(cyclohexylmethyl)-3,5-dimethoxy-4-prop-2-ynoxybenzamide
CID 57445670
N-(cyclopentylmethyl)-3-fluoro-4-prop-2-ynoxybenzamide
CID 57445710
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
CID 87640430
N-(2-aminocyclohexyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 59290522
N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 87366928
N-(cyclopentylmethyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62243387
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide?
The IUPAC name of N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide (CID 59243696) is N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide is C#CCOc1c(F)cc(C(=O)NCC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide?
The InChIKey is BEDMJMZHERPMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-2-8-24-16-14(18)9-13(10-15(16)20(22)23)17(21)19-11-12-6-4-3-5-7-12/h1,9-10,12H,3-8,11H2,(H,19,21).
What are the key properties of N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide?
N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide has a molecular weight of 334.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 59243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).