2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C14H15ClFNO3 — CID 166428021

IUPAC2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C(F)Cl
InChIInChI=1S/C14H15ClFNO3/c15-12(16)13(18)17-9-4-5-10-11(8-9)20-14(19-10)6-2-1-3-7-14/h4-5,8,12H,1-3,6-7H2,(H,17,18)
InChIKeyVFLUTHRYRHUTCA-UHFFFAOYSA-N
MW299.73 g/mol
LogP3.59
Rot. Bonds2

About 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 166428021) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

Compound Name2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
PubChem CID166428021
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C(F)Cl
InChIInChI=1S/C14H15ClFNO3/c15-12(16)13(18)17-9-4-5-10-11(8-9)20-14(19-10)6-2-1-3-7-14/h4-5,8,12H,1-3,6-7H2,(H,17,18)
InChIKeyVFLUTHRYRHUTCA-UHFFFAOYSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
2-[4-(difluoromethoxy)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 55383002
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
2-(3-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764855
6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1H-pyridazine-3-carboxamide
CID 29365197
2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 24647229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The IUPAC name of 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 166428021) is 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.
What is the SMILES notation for 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The canonical SMILES for 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C(F)Cl.
What is the InChIKey of 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The InChIKey is VFLUTHRYRHUTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c15-12(16)13(18)17-9-4-5-10-11(8-9)20-14(19-10)6-2-1-3-7-14/h4-5,8,12H,1-3,6-7H2,(H,17,18).
What are the key properties of 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 299.73 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 166428021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).