N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

C17H21F2NO2 — CID 110133976

IUPACN-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2c(F)cccc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H21F2NO2/c1-10(21)20-14-9-16(17-12(18)6-4-7-13(17)19)22-15-8-3-2-5-11(14)15/h4,6-7,11,14-16H,2-3,5,8-9H2,1H3,(H,20,21)/t11-,14+,15+,16+/m0/s1
InChIKeyIUOSIJKDEPIIAU-AEAUEXCSSA-N
MW309.36 g/mol
LogP3.49
Rot. Bonds2

About N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110133976) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110133976
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2c(F)cccc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H21F2NO2/c1-10(21)20-14-9-16(17-12(18)6-4-7-13(17)19)22-15-8-3-2-5-11(14)15/h4,6-7,11,14-16H,2-3,5,8-9H2,1H3,(H,20,21)/t11-,14+,15+,16+/m0/s1
InChIKeyIUOSIJKDEPIIAU-AEAUEXCSSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide with MolForge

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Related Compounds

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CID 13105632
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CID 10861242
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110133976) is N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2c(F)cccc2F)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is IUOSIJKDEPIIAU-AEAUEXCSSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-10(21)20-14-9-16(17-12(18)6-4-7-13(17)19)22-15-8-3-2-5-11(14)15/h4,6-7,11,14-16H,2-3,5,8-9H2,1H3,(H,20,21)/t11-,14+,15+,16+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 309.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110133976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).