2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate

C9H15F3N2O2 — CID 91047530

IUPAC2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCN1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)8(15)16-7-6-14-4-1-2-13-3-5-14/h13H,1-7H2
InChIKeyWOEKFFOHXXDTHK-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.39
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate

2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate (PubChem CID 91047530) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
PubChem CID91047530
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCN1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)8(15)16-7-6-14-4-1-2-13-3-5-14/h13H,1-7H2
InChIKeyWOEKFFOHXXDTHK-UHFFFAOYSA-N
XLogP0.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperazin-1-ylethyl carbonochloridate
CID 19711096
2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
CID 90829528
2-(2-piperazin-1-ylethoxy)ethyl acetate;2,2,2-trifluoroacetic acid
CID 70086364
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
2-piperidin-4-ylethyl 2,2,2-trifluoroacetate
CID 159322408
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
2-piperazin-1-ylethyl 2-iodopropanoate
CID 162508644
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate (CID 91047530) is 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate is O=C(OCCN1CCCNCC1)C(F)(F)F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is WOEKFFOHXXDTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c10-9(11,12)8(15)16-7-6-14-4-1-2-13-3-5-14/h13H,1-7H2.
What are the key properties of 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate?
2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 240.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91047530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).