1-[3-(trifluoromethyl)-2-pyridinyl]azepane

C12H15F3N2 — CID 129320585

IUPAC1-[3-(trifluoromethyl)-2-pyridinyl]azepane
SMILESFC(F)(F)c1cccnc1N1CCCCCC1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)10-6-5-7-16-11(10)17-8-3-1-2-4-9-17/h5-7H,1-4,8-9H2
InChIKeyNBYYRGXAWAGDPB-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.48
Rot. Bonds1

About 1-[3-(trifluoromethyl)-2-pyridinyl]azepane

1-[3-(trifluoromethyl)-2-pyridinyl]azepane (PubChem CID 129320585) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-2-pyridinyl]azepane.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-2-pyridinyl]azepane
PubChem CID129320585
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name1-[3-(trifluoromethyl)-2-pyridinyl]azepane
SMILESFC(F)(F)c1cccnc1N1CCCCCC1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)10-6-5-7-16-11(10)17-8-3-1-2-4-9-17/h5-7H,1-4,8-9H2
InChIKeyNBYYRGXAWAGDPB-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-[3-(trifluoromethyl)-2-pyridinyl]azepane?
The IUPAC name of 1-[3-(trifluoromethyl)-2-pyridinyl]azepane (CID 129320585) is 1-[3-(trifluoromethyl)-2-pyridinyl]azepane.
What is the SMILES notation for 1-[3-(trifluoromethyl)-2-pyridinyl]azepane?
The canonical SMILES for 1-[3-(trifluoromethyl)-2-pyridinyl]azepane is FC(F)(F)c1cccnc1N1CCCCCC1.
What is the InChIKey of 1-[3-(trifluoromethyl)-2-pyridinyl]azepane?
The InChIKey is NBYYRGXAWAGDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c13-12(14,15)10-6-5-7-16-11(10)17-8-3-1-2-4-9-17/h5-7H,1-4,8-9H2.
What are the key properties of 1-[3-(trifluoromethyl)-2-pyridinyl]azepane?
1-[3-(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-[3-(trifluoromethyl)-2-pyridinyl]azepane is sourced from PubChem (CID 129320585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).