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

C17H22FNO2 — CID 110133955

IUPACN-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H22FNO2/c1-11(20)19-15-10-17(12-6-2-4-8-14(12)18)21-16-9-5-3-7-13(15)16/h2,4,6,8,13,15-17H,3,5,7,9-10H2,1H3,(H,19,20)/t13-,15+,16+,17+/m0/s1
InChIKeyFIRIWKOHJIPLFO-RKTXRCNFSA-N
MW291.37 g/mol
LogP3.35
Rot. Bonds2

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

N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110133955) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110133955
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H22FNO2/c1-11(20)19-15-10-17(12-6-2-4-8-14(12)18)21-16-9-5-3-7-13(15)16/h2,4,6,8,13,15-17H,3,5,7,9-10H2,1H3,(H,19,20)/t13-,15+,16+,17+/m0/s1
InChIKeyFIRIWKOHJIPLFO-RKTXRCNFSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-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-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110133955) is N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is FIRIWKOHJIPLFO-RKTXRCNFSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-11(20)19-15-10-17(12-6-2-4-8-14(12)18)21-16-9-5-3-7-13(15)16/h2,4,6,8,13,15-17H,3,5,7,9-10H2,1H3,(H,19,20)/t13-,15+,16+,17+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 291.37 g/mol, XLogP of 3.35, 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-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).