1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane

C13H26F2N2O — CID 114127986

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CCOCC(F)F)CCCN1
InChIInChI=1S/C13H26F2N2O/c1-11(2)8-12-9-17(5-3-4-16-12)6-7-18-10-13(14)15/h11-13,16H,3-10H2,1-2H3
InChIKeyWAUOICMUJSRXMK-UHFFFAOYSA-N
MW264.36 g/mol
LogP1.98
Rot. Bonds7

About 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane

1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 114127986) has the molecular formula C13H26F2N2O and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID114127986
Molecular FormulaC13H26F2N2O
Molecular Weight264.36 g/mol
Exact Mass264.20
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CCOCC(F)F)CCCN1
InChIInChI=1S/C13H26F2N2O/c1-11(2)8-12-9-17(5-3-4-16-12)6-7-18-10-13(14)15/h11-13,16H,3-10H2,1-2H3
InChIKeyWAUOICMUJSRXMK-UHFFFAOYSA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.98
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

1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114127972
1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
CID 81113598
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331
1-(2-fluoroethyl)-3-(2-methylpropyl)piperazine
CID 80695147
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)piperazine
CID 103414044
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
3-ethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64871501
1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
CID 107901910
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942508
2-[3-(2-methylpropyl)piperazin-1-yl]ethanol
CID 112546379
1-hexyl-3-(2-methylpropyl)piperazine
CID 64834623

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane (CID 114127986) is 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(CCOCC(F)F)CCCN1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is WAUOICMUJSRXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2N2O/c1-11(2)8-12-9-17(5-3-4-16-12)6-7-18-10-13(14)15/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 264.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 114127986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).