2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

C11H16F6N2O4 — CID 44630774

IUPAC2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CC2CC1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2.2C2HF3O2/c1-2-9-5-6-3-7(9)4-8-6;2*3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;2*(H,6,7)
InChIKeyOESZAQWXUNOBQL-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.32
Rot. Bonds1

About 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44630774) has the molecular formula C11H16F6N2O4 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
PubChem CID44630774
Molecular FormulaC11H16F6N2O4
Molecular Weight354.25 g/mol
Exact Mass354.10
IUPAC Name2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CC2CC1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2.2C2HF3O2/c1-2-9-5-6-3-7(9)4-8-6;2*3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;2*(H,6,7)
InChIKeyOESZAQWXUNOBQL-UHFFFAOYSA-N
XLogP1.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-2-Cyclopropylmethyl-2,5-diaza-bicyclo[2.2.1]heptane di-trifluoroacetic acid
CID 44890732
(1S,4S)-2-isobutyl-2,5-diazabicyclo[2.2.1]heptane 2,2,2-trifluoroacetate
CID 129012699
(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane 2,2,2-trifluoroacetate
CID 129012700
1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolidine;2,2,2-trifluoroacetic acid
CID 17752381
(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate
CID 68584819
4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68600321
2,2-Dimethyl-1-pyrrolidin-3-ylpyrrolidine;2,2,2-trifluoroacetic acid
CID 68600649
4-(3,3-Difluoropyrrolidin-1-yl)piperidine 2,2,2-trifluoroacetate
CID 68600939
4-[(3S)-3-fluoropyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68601866
4-(3-Fluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 68601871
4-[(3R)-3-fluoropyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68603089
1-(Pyrrolidin-2-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 73407936

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (CID 44630774) is 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is CCN1CC2CC1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OESZAQWXUNOBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.2C2HF3O2/c1-2-9-5-6-3-7(9)4-8-6;2*3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;2*(H,6,7).
What are the key properties of 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 354.25 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44630774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).