N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

C18H18F3N3O — CID 118541778

IUPACN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)13-3-6-16(22-9-13)24-14-4-1-12(2-5-14)17-8-7-15(10-25-17)23-11-17/h1-6,9,15,23H,7-8,10-11H2,(H,22,24)
InChIKeyRXKGRCNVEVKRNQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.82
Rot. Bonds3

About N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 118541778) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID118541778
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)13-3-6-16(22-9-13)24-14-4-1-12(2-5-14)17-8-7-15(10-25-17)23-11-17/h1-6,9,15,23H,7-8,10-11H2,(H,22,24)
InChIKeyRXKGRCNVEVKRNQ-UHFFFAOYSA-N
XLogP3.82
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 118541778) is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1.
What is the InChIKey of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RXKGRCNVEVKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)13-3-6-16(22-9-13)24-14-4-1-12(2-5-14)17-8-7-15(10-25-17)23-11-17/h1-6,9,15,23H,7-8,10-11H2,(H,22,24).
What are the key properties of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 349.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118541778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).