2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

C22H34F6N2 — CID 118983418

IUPAC2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESFC(F)(F)C1CCC(C2NC3CCCCC3NC2C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H34F6N2/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28/h13-20,29-30H,1-12H2
InChIKeyUUBNQNAGQBHGPG-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.97
Rot. Bonds2

About 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (PubChem CID 118983418) has the molecular formula C22H34F6N2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.

Molecular Properties

Compound Name2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
PubChem CID118983418
Molecular FormulaC22H34F6N2
Molecular Weight440.52 g/mol
Exact Mass440.26
IUPAC Name2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESFC(F)(F)C1CCC(C2NC3CCCCC3NC2C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H34F6N2/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28/h13-20,29-30H,1-12H2
InChIKeyUUBNQNAGQBHGPG-UHFFFAOYSA-N
XLogP5.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The IUPAC name of 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (CID 118983418) is 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.
What is the SMILES notation for 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The canonical SMILES for 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is FC(F)(F)C1CCC(C2NC3CCCCC3NC2C2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The InChIKey is UUBNQNAGQBHGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6N2/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28/h13-20,29-30H,1-12H2.
What are the key properties of 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline has a molecular weight of 440.52 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-(trifluoromethyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is sourced from PubChem (CID 118983418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).