3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane

C11H21F3N2O — CID 64871951

IUPAC3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCC1CN(CCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C11H21F3N2O/c1-9-7-16(10(2)3-4-15-9)5-6-17-8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyJRFUOCBVXVKZQS-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.64
Rot. Bonds4

About 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane

3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (PubChem CID 64871951) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
PubChem CID64871951
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCC1CN(CCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C11H21F3N2O/c1-9-7-16(10(2)3-4-15-9)5-6-17-8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyJRFUOCBVXVKZQS-UHFFFAOYSA-N
XLogP1.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.64
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 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (CID 64871951) is 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is CC1CN(CCOCC(F)(F)F)C(C)CCN1.
What is the InChIKey of 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The InChIKey is JRFUOCBVXVKZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-9-7-16(10(2)3-4-15-9)5-6-17-8-11(12,13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane has a molecular weight of 254.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64871951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).