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

C17H22F4N2 — CID 71747547

IUPAC(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(C(F)(F)F)c(F)c2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C17H22F4N2/c1-16(2)10-23(15-6-4-3-5-14(15)22-16)11-7-8-12(13(18)9-11)17(19,20)21/h7-9,14-15,22H,3-6,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyIKNNFROQNLZVCF-GJZGRUSLSA-N
MW330.37 g/mol
LogP4.34
Rot. Bonds1

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

(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 71747547) has the molecular formula C17H22F4N2 and a molecular weight of 330.37 g/mol. Its IUPAC name is (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID71747547
Molecular FormulaC17H22F4N2
Molecular Weight330.37 g/mol
Exact Mass330.17
IUPAC Name(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(C(F)(F)F)c(F)c2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C17H22F4N2/c1-16(2)10-23(15-6-4-3-5-14(15)22-16)11-7-8-12(13(18)9-11)17(19,20)21/h7-9,14-15,22H,3-6,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyIKNNFROQNLZVCF-GJZGRUSLSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 71747547) is (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC1(C)CN(c2ccc(C(F)(F)F)c(F)c2)[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is IKNNFROQNLZVCF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22F4N2/c1-16(2)10-23(15-6-4-3-5-14(15)22-16)11-7-8-12(13(18)9-11)17(19,20)21/h7-9,14-15,22H,3-6,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 330.37 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 71747547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).