N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C8H12F6N2O4 — CID 10086968

IUPACN-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2/c1-5-4-2-6-3-4;2*3-2(4,5)1(6)7/h4-6H,2-3H2,1H3;2*(H,6,7)
InChIKeyFAQVHJVQADAKHN-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.44
Rot. Bonds1

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

N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10086968) has the molecular formula C8H12F6N2O4 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID10086968
Molecular FormulaC8H12F6N2O4
Molecular Weight314.18 g/mol
Exact Mass314.07
IUPAC NameN-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2/c1-5-4-2-6-3-4;2*3-2(4,5)1(6)7/h4-6H,2-3H2,1H3;2*(H,6,7)
InChIKeyFAQVHJVQADAKHN-UHFFFAOYSA-N
XLogP0.44
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 10086968) is N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CNC1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FAQVHJVQADAKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.2C2HF3O2/c1-5-4-2-6-3-4;2*3-2(4,5)1(6)7/h4-6H,2-3H2,1H3;2*(H,6,7).
What are the key properties of N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 314.18 g/mol, XLogP of 0.44, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylazetidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10086968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).