(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

C17H23F3N2O — CID 118474875

IUPAC(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(OC(F)F)c(F)c2)C2CCCC[C@@H]2N1
InChIInChI=1S/C17H23F3N2O/c1-17(2)10-22(14-6-4-3-5-13(14)21-17)11-7-8-15(12(18)9-11)23-16(19)20/h7-9,13-14,16,21H,3-6,10H2,1-2H3/t13-,14?/m0/s1
InChIKeyDLQCLPGGVKEEJE-LSLKUGRBSA-N
MW328.38 g/mol
LogP3.93
Rot. Bonds3

About (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 118474875) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID118474875
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(OC(F)F)c(F)c2)C2CCCC[C@@H]2N1
InChIInChI=1S/C17H23F3N2O/c1-17(2)10-22(14-6-4-3-5-13(14)21-17)11-7-8-15(12(18)9-11)23-16(19)20/h7-9,13-14,16,21H,3-6,10H2,1-2H3/t13-,14?/m0/s1
InChIKeyDLQCLPGGVKEEJE-LSLKUGRBSA-N
XLogP3.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745384
(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745378
(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747547
(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747543
(4aR,8aS)-4-(3-chloro-4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747356
(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747906
(4aS,8aS)-4-(3-chloro-5-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71722104
(4aS,8aS)-4-(3-chloro-5-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71722103
(4aR,8aS)-4-(3-chloro-4-iodophenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474856
(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747728
(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride
CID 157157902
(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745576

Frequently Asked Questions

What is the IUPAC name of (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 118474875) is (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC1(C)CN(c2ccc(OC(F)F)c(F)c2)C2CCCC[C@@H]2N1.
What is the InChIKey of (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is DLQCLPGGVKEEJE-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-17(2)10-22(14-6-4-3-5-13(14)21-17)11-7-8-15(12(18)9-11)23-16(19)20/h7-9,13-14,16,21H,3-6,10H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 328.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 118474875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).