N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine

C13H18F3N3O — CID 103981038

IUPACN-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine
SMILESFC(F)(F)COc1ccc(NC2CCCNCC2)cn1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)9-20-12-4-3-11(8-18-12)19-10-2-1-6-17-7-5-10/h3-4,8,10,17,19H,1-2,5-7,9H2
InChIKeyALZCBYUMCDOFSC-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.58
Rot. Bonds4

About N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine

N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine (PubChem CID 103981038) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine.

Molecular Properties

Compound NameN-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine
PubChem CID103981038
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine
SMILESFC(F)(F)COc1ccc(NC2CCCNCC2)cn1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)9-20-12-4-3-11(8-18-12)19-10-2-1-6-17-7-5-10/h3-4,8,10,17,19H,1-2,5-7,9H2
InChIKeyALZCBYUMCDOFSC-UHFFFAOYSA-N
XLogP2.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine?
The IUPAC name of N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine (CID 103981038) is N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine.
What is the SMILES notation for N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine?
The canonical SMILES for N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine is FC(F)(F)COc1ccc(NC2CCCNCC2)cn1.
What is the InChIKey of N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine?
The InChIKey is ALZCBYUMCDOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)9-20-12-4-3-11(8-18-12)19-10-2-1-6-17-7-5-10/h3-4,8,10,17,19H,1-2,5-7,9H2.
What are the key properties of N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine?
N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine has a molecular weight of 289.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine is sourced from PubChem (CID 103981038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).