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

C17H24F2N2 — CID 71747543

IUPAC(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(C(F)F)cc2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C17H24F2N2/c1-17(2)11-21(15-6-4-3-5-14(15)20-17)13-9-7-12(8-10-13)16(18)19/h7-10,14-16,20H,3-6,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyNDBXFRKEZYWYQX-GJZGRUSLSA-N
MW294.39 g/mol
LogP4.12
Rot. Bonds2

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

(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 71747543) has the molecular formula C17H24F2N2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID71747543
Molecular FormulaC17H24F2N2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(C(F)F)cc2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C17H24F2N2/c1-17(2)11-21(15-6-4-3-5-14(15)20-17)13-9-7-12(8-10-13)16(18)19/h7-10,14-16,20H,3-6,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyNDBXFRKEZYWYQX-GJZGRUSLSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745576
(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
(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
(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
(4aR,8aS)-4-(3-chloro-4-iodophenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474856
(4aS,8aS)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747548
(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-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745192
(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 (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 71747543) is (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC1(C)CN(c2ccc(C(F)F)cc2)[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is NDBXFRKEZYWYQX-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24F2N2/c1-17(2)11-21(15-6-4-3-5-14(15)20-17)13-9-7-12(8-10-13)16(18)19/h7-10,14-16,20H,3-6,11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 294.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 71747543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).