7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

C11H21F3N2O — CID 64870390

IUPAC7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC1CCNCCN1CCCOCC(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-10-3-4-15-5-7-16(10)6-2-8-17-9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyVAXGDZNCRXLBNO-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.64
Rot. Bonds5

About 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (PubChem CID 64870390) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
PubChem CID64870390
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC1CCNCCN1CCCOCC(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-10-3-4-15-5-7-16(10)6-2-8-17-9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyVAXGDZNCRXLBNO-UHFFFAOYSA-N
XLogP1.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The IUPAC name of 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (CID 64870390) is 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is CC1CCNCCN1CCCOCC(F)(F)F.
What is the InChIKey of 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The InChIKey is VAXGDZNCRXLBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-10-3-4-15-5-7-16(10)6-2-8-17-9-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane has a molecular weight of 254.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 64870390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).