1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol

C14H16F4N2O — CID 107288544

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)c(F)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H16F4N2O/c15-11-7-9(1-2-10(11)14(16,17)18)13(21)12-8-19-3-5-20(12)6-4-19/h1-2,7,12-13,21H,3-6,8H2
InChIKeyDYPAREGHIQXXNN-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.88
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol

1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol (PubChem CID 107288544) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
PubChem CID107288544
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)c(F)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H16F4N2O/c15-11-7-9(1-2-10(11)14(16,17)18)13(21)12-8-19-3-5-20(12)6-4-19/h1-2,7,12-13,21H,3-6,8H2
InChIKeyDYPAREGHIQXXNN-UHFFFAOYSA-N
XLogP1.88
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol (CID 107288544) is 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol is OC(c1ccc(C(F)(F)F)c(F)c1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is DYPAREGHIQXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c15-11-7-9(1-2-10(11)14(16,17)18)13(21)12-8-19-3-5-20(12)6-4-19/h1-2,7,12-13,21H,3-6,8H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 304.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-fluoro-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 107288544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).