3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one

C10H16F3NO — CID 164664045

IUPAC3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)C1CCCCCN1
InChIInChI=1S/C10H16F3NO/c1-7(9(15)10(11,12)13)8-5-3-2-4-6-14-8/h7-8,14H,2-6H2,1H3
InChIKeyUPSRKQIHGWTUEX-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.29
Rot. Bonds2

About 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one

3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one (PubChem CID 164664045) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one
PubChem CID164664045
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)C1CCCCCN1
InChIInChI=1S/C10H16F3NO/c1-7(9(15)10(11,12)13)8-5-3-2-4-6-14-8/h7-8,14H,2-6H2,1H3
InChIKeyUPSRKQIHGWTUEX-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one (CID 164664045) is 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one is CC(C(=O)C(F)(F)F)C1CCCCCN1.
What is the InChIKey of 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one?
The InChIKey is UPSRKQIHGWTUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-7(9(15)10(11,12)13)8-5-3-2-4-6-14-8/h7-8,14H,2-6H2,1H3.
What are the key properties of 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one?
3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one has a molecular weight of 223.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 164664045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).