pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C8H12F6N2O4 — CID 87278704

IUPACpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNC1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2/c5-4-1-2-6-3-4;2*3-2(4,5)1(6)7/h4,6H,1-3,5H2;2*(H,6,7)
InChIKeyFOWPHZWPFDBTAY-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.57
Rot. Bonds

About pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87278704) has the molecular formula C8H12F6N2O4 and a molecular weight of 314.18 g/mol. Its IUPAC name is pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87278704
Molecular FormulaC8H12F6N2O4
Molecular Weight314.18 g/mol
Exact Mass314.07
IUPAC Namepyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNC1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2/c5-4-1-2-6-3-4;2*3-2(4,5)1(6)7/h4,6H,1-3,5H2;2*(H,6,7)
InChIKeyFOWPHZWPFDBTAY-UHFFFAOYSA-N
XLogP0.57
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 87278704) is pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is NC1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FOWPHZWPFDBTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.2C2HF3O2/c5-4-1-2-6-3-4;2*3-2(4,5)1(6)7/h4,6H,1-3,5H2;2*(H,6,7).
What are the key properties of pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 314.18 g/mol, XLogP of 0.57, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87278704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).