(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

C18H25F3N2 — CID 71745576

IUPAC(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(CC(F)(F)F)cc2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C18H25F3N2/c1-17(2)12-23(16-6-4-3-5-15(16)22-17)14-9-7-13(8-10-14)11-18(19,20)21/h7-10,15-16,22H,3-6,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyMAFVBQZKYWMRDU-HZPDHXFCSA-N
MW326.41 g/mol
LogP4.29
Rot. Bonds2

About (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 71745576) has the molecular formula C18H25F3N2 and a molecular weight of 326.41 g/mol. Its IUPAC name is (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID71745576
Molecular FormulaC18H25F3N2
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(CC(F)(F)F)cc2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C18H25F3N2/c1-17(2)12-23(16-6-4-3-5-15(16)22-17)14-9-7-13(8-10-14)11-18(19,20)21/h7-10,15-16,22H,3-6,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyMAFVBQZKYWMRDU-HZPDHXFCSA-N
XLogP4.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747543
(4aR,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747188
(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747728
(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-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747548
(4aS,8aS)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745192
(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745384
(4aR,8aS)-4-(3-chloro-4-iodophenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474856
[2-chloro-4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)phenyl]methanol
CID 78167335
(4aS,8aS)-4-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747726
(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747906

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 71745576) is (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC1(C)CN(c2ccc(CC(F)(F)F)cc2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is MAFVBQZKYWMRDU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25F3N2/c1-17(2)12-23(16-6-4-3-5-15(16)22-17)14-9-7-13(8-10-14)11-18(19,20)21/h7-10,15-16,22H,3-6,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 326.41 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 71745576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).