3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one

C11H15F6NO2 — CID 103310243

IUPAC3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCCCCC1CO
InChIInChI=1S/C11H15F6NO2/c12-10(13,14)8(11(15,16)17)9(20)18-5-3-1-2-4-7(18)6-19/h7-8,19H,1-6H2
InChIKeyQFXZDTIJJDZOIB-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.49
Rot. Bonds2

About 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one (PubChem CID 103310243) has the molecular formula C11H15F6NO2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one
PubChem CID103310243
Molecular FormulaC11H15F6NO2
Molecular Weight307.23 g/mol
Exact Mass307.10
IUPAC Name3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCCCCC1CO
InChIInChI=1S/C11H15F6NO2/c12-10(13,14)8(11(15,16)17)9(20)18-5-3-1-2-4-7(18)6-19/h7-8,19H,1-6H2
InChIKeyQFXZDTIJJDZOIB-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one (CID 103310243) is 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CCCCCC1CO.
What is the InChIKey of 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one?
The InChIKey is QFXZDTIJJDZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO2/c12-10(13,14)8(11(15,16)17)9(20)18-5-3-1-2-4-7(18)6-19/h7-8,19H,1-6H2.
What are the key properties of 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one has a molecular weight of 307.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[2-(hydroxymethyl)azepan-1-yl]-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).