1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane

C11H21F3N2O — CID 172800890

IUPAC1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCOCCN1CCNCCC1CC(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-2-17-8-7-16-6-5-15-4-3-10(16)9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyQVQIROAZURMUPA-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.64
Rot. Bonds5

About 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane

1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 172800890) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID172800890
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCOCCN1CCNCCC1CC(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-2-17-8-7-16-6-5-15-4-3-10(16)9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyQVQIROAZURMUPA-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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Related Compounds

N-methyl-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethoxy)ethanamine
CID 106614013
ethane;N-methyl-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethoxy)ethanamine
CID 172335926
1-(2-Methoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 172738405
1-(2-Propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 172797737
N'-cyclopentyl-N'-propan-2-yl-N-[2-(trifluoromethoxy)ethyl]ethane-1,2-diamine
CID 176601790
(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine
CID 177261770
N-(2-ethoxyethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43778445
1-piperidin-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 54960405
N-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-amine
CID 54961590
N-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-amine
CID 54961591
N-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-amine
CID 54961602
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 54962062

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 172800890) is 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane is CCOCCN1CCNCCC1CC(F)(F)F.
What is the InChIKey of 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is QVQIROAZURMUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-2-17-8-7-16-6-5-15-4-3-10(16)9-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-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 1-(2-ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 172800890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).