(1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine

C14H18F3N3 — CID 122556786

IUPAC(1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1cc(C(F)(F)F)cc(N2C[C@H]3CC[C@@H](C2)C3N)n1
InChIInChI=1S/C14H18F3N3/c1-8-4-11(14(15,16)17)5-12(19-8)20-6-9-2-3-10(7-20)13(9)18/h4-5,9-10,13H,2-3,6-7,18H2,1H3/t9-,10+,13?
InChIKeyCJMLEISSHGEYEI-HWYHXSKPSA-N
MW285.31 g/mol
LogP2.58
Rot. Bonds1

About (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine

(1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 122556786) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID122556786
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name(1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1cc(C(F)(F)F)cc(N2C[C@H]3CC[C@@H](C2)C3N)n1
InChIInChI=1S/C14H18F3N3/c1-8-4-11(14(15,16)17)5-12(19-8)20-6-9-2-3-10(7-20)13(9)18/h4-5,9-10,13H,2-3,6-7,18H2,1H3/t9-,10+,13?
InChIKeyCJMLEISSHGEYEI-HWYHXSKPSA-N
XLogP2.58
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine (CID 122556786) is (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine is Cc1cc(C(F)(F)F)cc(N2C[C@H]3CC[C@@H](C2)C3N)n1.
What is the InChIKey of (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is CJMLEISSHGEYEI-HWYHXSKPSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-8-4-11(14(15,16)17)5-12(19-8)20-6-9-2-3-10(7-20)13(9)18/h4-5,9-10,13H,2-3,6-7,18H2,1H3/t9-,10+,13?.
What are the key properties of (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine?
(1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 285.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 122556786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).