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

C17H21ClFNO2 — CID 110134001

IUPACN-[(2R,4R,4aS,8aR)-2-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(Cl)cc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H21ClFNO2/c1-10(21)20-15-9-17(12-7-6-11(18)8-14(12)19)22-16-5-3-2-4-13(15)16/h6-8,13,15-17H,2-5,9H2,1H3,(H,20,21)/t13-,15+,16+,17+/m0/s1
InChIKeyULLIZVHBWWKVJJ-RKTXRCNFSA-N
MW325.81 g/mol
LogP4.00
Rot. Bonds2

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

N-[(2R,4R,4aS,8aR)-2-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110134001) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(4-chloro-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-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110134001
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(Cl)cc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H21ClFNO2/c1-10(21)20-15-9-17(12-7-6-11(18)8-14(12)19)22-16-5-3-2-4-13(15)16/h6-8,13,15-17H,2-5,9H2,1H3,(H,20,21)/t13-,15+,16+,17+/m0/s1
InChIKeyULLIZVHBWWKVJJ-RKTXRCNFSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(4-chloro-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-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110134001) is N-[(2R,4R,4aS,8aR)-2-(4-chloro-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-(4-chloro-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-(4-chloro-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](c2ccc(Cl)cc2F)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is ULLIZVHBWWKVJJ-RKTXRCNFSA-N. The full InChI is InChI=1S/C17H21ClFNO2/c1-10(21)20-15-9-17(12-7-6-11(18)8-14(12)19)22-16-5-3-2-4-13(15)16/h6-8,13,15-17H,2-5,9H2,1H3,(H,20,21)/t13-,15+,16+,17+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 325.81 g/mol, XLogP of 4.00, 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-(4-chloro-2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110134001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).