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

C9H12F6N2O4 — CID 87178692

IUPAC2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESC1NC2CNC1C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2.2C2HF3O2/c1-4-2-6-5(1)3-7-4;2*3-2(4,5)1(6)7/h4-7H,1-3H2;2*(H,6,7)
InChIKeyULUJSOKAYRGZQV-UHFFFAOYSA-N
MW326.19 g/mol
LogP0.59
Rot. Bonds

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

2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87178692) has the molecular formula C9H12F6N2O4 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
PubChem CID87178692
Molecular FormulaC9H12F6N2O4
Molecular Weight326.19 g/mol
Exact Mass326.07
IUPAC Name2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESC1NC2CNC1C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2.2C2HF3O2/c1-4-2-6-5(1)3-7-4;2*3-2(4,5)1(6)7/h4-7H,1-3H2;2*(H,6,7)
InChIKeyULUJSOKAYRGZQV-UHFFFAOYSA-N
XLogP0.59
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 50.59
H-Bond Donors ≤ 54
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-(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
3,8-Diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 87178773
Pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 87278704

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (CID 87178692) is 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is C1NC2CNC1C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ULUJSOKAYRGZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2.2C2HF3O2/c1-4-2-6-5(1)3-7-4;2*3-2(4,5)1(6)7/h4-7H,1-3H2;2*(H,6,7).
What are the key properties of 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 326.19 g/mol, XLogP of 0.59, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87178692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).