2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H26F6N2O — CID 139490668

IUPAC2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1cc(CN2C3CCC2CNC3)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H26F6N2O/c1-2-16-11-15(14-32-19-8-9-20(32)13-31-12-19)3-10-21(16)17-4-6-18(7-5-17)22(33,23(25,26)27)24(28,29)30/h3-7,10-11,19-20,31,33H,2,8-9,12-14H2,1H3
InChIKeyDLUVJIBQXUDFIO-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.16
Rot. Bonds5

About 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 139490668) has the molecular formula C24H26F6N2O and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID139490668
Molecular FormulaC24H26F6N2O
Molecular Weight472.47 g/mol
Exact Mass472.19
IUPAC Name2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1cc(CN2C3CCC2CNC3)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H26F6N2O/c1-2-16-11-15(14-32-19-8-9-20(32)13-31-12-19)3-10-21(16)17-4-6-18(7-5-17)22(33,23(25,26)27)24(28,29)30/h3-7,10-11,19-20,31,33H,2,8-9,12-14H2,1H3
InChIKeyDLUVJIBQXUDFIO-UHFFFAOYSA-N
XLogP5.16
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 139490668) is 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCc1cc(CN2C3CCC2CNC3)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DLUVJIBQXUDFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O/c1-2-16-11-15(14-32-19-8-9-20(32)13-31-12-19)3-10-21(16)17-4-6-18(7-5-17)22(33,23(25,26)27)24(28,29)30/h3-7,10-11,19-20,31,33H,2,8-9,12-14H2,1H3.
What are the key properties of 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 472.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 139490668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).