3-(3,3,3-trifluoropropyl)azepane

C9H16F3N — CID 104680667

IUPAC3-(3,3,3-trifluoropropyl)azepane
SMILESFC(F)(F)CCC1CCCCNC1
InChIInChI=1S/C9H16F3N/c10-9(11,12)5-4-8-3-1-2-6-13-7-8/h8,13H,1-7H2
InChIKeyYYOGCTWJVHBNDY-UHFFFAOYSA-N
MW195.23 g/mol
LogP2.72
Rot. Bonds2

About 3-(3,3,3-trifluoropropyl)azepane

3-(3,3,3-trifluoropropyl)azepane (PubChem CID 104680667) has the molecular formula C9H16F3N and a molecular weight of 195.23 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)azepane.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)azepane
PubChem CID104680667
Molecular FormulaC9H16F3N
Molecular Weight195.23 g/mol
Exact Mass195.12
IUPAC Name3-(3,3,3-trifluoropropyl)azepane
SMILESFC(F)(F)CCC1CCCCNC1
InChIInChI=1S/C9H16F3N/c10-9(11,12)5-4-8-3-1-2-6-13-7-8/h8,13H,1-7H2
InChIKeyYYOGCTWJVHBNDY-UHFFFAOYSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropyl)azepane?
The IUPAC name of 3-(3,3,3-trifluoropropyl)azepane (CID 104680667) is 3-(3,3,3-trifluoropropyl)azepane.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)azepane?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)azepane is FC(F)(F)CCC1CCCCNC1.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)azepane?
The InChIKey is YYOGCTWJVHBNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N/c10-9(11,12)5-4-8-3-1-2-6-13-7-8/h8,13H,1-7H2.
What are the key properties of 3-(3,3,3-trifluoropropyl)azepane?
3-(3,3,3-trifluoropropyl)azepane has a molecular weight of 195.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)azepane is sourced from PubChem (CID 104680667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).