1-[5-(trifluoromethyl)-2-pyridinyl]azepane

C12H15F3N2 — CID 829500

IUPAC1-[5-(trifluoromethyl)-2-pyridinyl]azepane
SMILESFC(F)(F)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)10-5-6-11(16-9-10)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2
InChIKeyUBXYSXJRRVJWBJ-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.48
Rot. Bonds1

About 1-[5-(trifluoromethyl)-2-pyridinyl]azepane

1-[5-(trifluoromethyl)-2-pyridinyl]azepane (PubChem CID 829500) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-2-pyridinyl]azepane.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-2-pyridinyl]azepane
PubChem CID829500
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name1-[5-(trifluoromethyl)-2-pyridinyl]azepane
SMILESFC(F)(F)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)10-5-6-11(16-9-10)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2
InChIKeyUBXYSXJRRVJWBJ-UHFFFAOYSA-N
XLogP3.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-2-pyridinyl]azepane?
The IUPAC name of 1-[5-(trifluoromethyl)-2-pyridinyl]azepane (CID 829500) is 1-[5-(trifluoromethyl)-2-pyridinyl]azepane.
What is the SMILES notation for 1-[5-(trifluoromethyl)-2-pyridinyl]azepane?
The canonical SMILES for 1-[5-(trifluoromethyl)-2-pyridinyl]azepane is FC(F)(F)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 1-[5-(trifluoromethyl)-2-pyridinyl]azepane?
The InChIKey is UBXYSXJRRVJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c13-12(14,15)10-5-6-11(16-9-10)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-[5-(trifluoromethyl)-2-pyridinyl]azepane?
1-[5-(trifluoromethyl)-2-pyridinyl]azepane has a molecular weight of 244.26 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-2-pyridinyl]azepane is sourced from PubChem (CID 829500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).