[1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol

C9H16F3NO — CID 116637258

IUPAC[1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CC(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)7-13-5-3-1-2-4-8(13)6-14/h8,14H,1-7H2
InChIKeyUZASEPUEGFTHPJ-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.79
Rot. Bonds2

About [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol

[1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol (PubChem CID 116637258) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol
PubChem CID116637258
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name[1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CC(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)7-13-5-3-1-2-4-8(13)6-14/h8,14H,1-7H2
InChIKeyUZASEPUEGFTHPJ-UHFFFAOYSA-N
XLogP1.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol?
The IUPAC name of [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol (CID 116637258) is [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol is OCC1CCCCCN1CC(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol?
The InChIKey is UZASEPUEGFTHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c10-9(11,12)7-13-5-3-1-2-4-8(13)6-14/h8,14H,1-7H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol?
[1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol has a molecular weight of 211.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).