4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol

C11H20F3NO2 — CID 107407968

IUPAC4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol
SMILESCC1(O)CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO2/c1-10(16)3-2-5-15(6-4-10)7-8-17-9-11(12,13)14/h16H,2-9H2,1H3
InChIKeyBFMREUDHQXKMOX-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.80
Rot. Bonds4

About 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol

4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol (PubChem CID 107407968) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol
PubChem CID107407968
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol
SMILESCC1(O)CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO2/c1-10(16)3-2-5-15(6-4-10)7-8-17-9-11(12,13)14/h16H,2-9H2,1H3
InChIKeyBFMREUDHQXKMOX-UHFFFAOYSA-N
XLogP1.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol (CID 107407968) is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol is CC1(O)CCCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol?
The InChIKey is BFMREUDHQXKMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-10(16)3-2-5-15(6-4-10)7-8-17-9-11(12,13)14/h16H,2-9H2,1H3.
What are the key properties of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol?
4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol has a molecular weight of 255.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol is sourced from PubChem (CID 107407968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).