(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride

C17H25Cl2F3N2 — CID 71745384

IUPAC(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
SMILESCC1(C)CN(c2ccc(C(F)F)c(F)c2)[C@@H]2CCCC[C@H]2N1.Cl.Cl
InChIInChI=1S/C17H23F3N2.2ClH/c1-17(2)10-22(15-6-4-3-5-14(15)21-17)11-7-8-12(16(19)20)13(18)9-11;;/h7-9,14-16,21H,3-6,10H2,1-2H3;2*1H/t14-,15-;;/m1../s1
InChIKeyYRAGZUXTYNPCQP-FXUMYAARSA-N
MW385.30 g/mol
LogP5.11
Rot. Bonds2

About (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride

(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride (PubChem CID 71745384) has the molecular formula C17H25Cl2F3N2 and a molecular weight of 385.30 g/mol. Its IUPAC name is (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride.

Molecular Properties

Compound Name(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
PubChem CID71745384
Molecular FormulaC17H25Cl2F3N2
Molecular Weight385.30 g/mol
Exact Mass384.13
IUPAC Name(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
SMILESCC1(C)CN(c2ccc(C(F)F)c(F)c2)[C@@H]2CCCC[C@H]2N1.Cl.Cl
InChIInChI=1S/C17H23F3N2.2ClH/c1-17(2)10-22(15-6-4-3-5-14(15)21-17)11-7-8-12(16(19)20)13(18)9-11;;/h7-9,14-16,21H,3-6,10H2,1-2H3;2*1H/t14-,15-;;/m1../s1
InChIKeyYRAGZUXTYNPCQP-FXUMYAARSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride with MolForge

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Related Compounds

(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
(4aS,8aS)-4-[4-(difluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747543
(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
(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-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-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747356
(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-5-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71722104
(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)-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 (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
The IUPAC name of (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride (CID 71745384) is (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride.
What is the SMILES notation for (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
The canonical SMILES for (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride is CC1(C)CN(c2ccc(C(F)F)c(F)c2)[C@@H]2CCCC[C@H]2N1.Cl.Cl.
What is the InChIKey of (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
The InChIKey is YRAGZUXTYNPCQP-FXUMYAARSA-N. The full InChI is InChI=1S/C17H23F3N2.2ClH/c1-17(2)10-22(15-6-4-3-5-14(15)21-17)11-7-8-12(16(19)20)13(18)9-11;;/h7-9,14-16,21H,3-6,10H2,1-2H3;2*1H/t14-,15-;;/m1../s1.
What are the key properties of (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride has a molecular weight of 385.30 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride is sourced from PubChem (CID 71745384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).