[(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid

C7H13F3N2O2 — CID 68647655

IUPAC[(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2.C2HF3O2/c6-3-5-1-2-7-4-5;3-2(4,5)1(6)7/h5,7H,1-4,6H2;(H,6,7)/t5-;/m0./s1
InChIKeyOPTTZZMZYOBLHZ-JEDNCBNOSA-N
MW214.19 g/mol
LogP0.19
Rot. Bonds1

About [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid

[(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 68647655) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID68647655
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name[(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2.C2HF3O2/c6-3-5-1-2-7-4-5;3-2(4,5)1(6)7/h5,7H,1-4,6H2;(H,6,7)/t5-;/m0./s1
InChIKeyOPTTZZMZYOBLHZ-JEDNCBNOSA-N
XLogP0.19
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 68647655) is [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid is NC[C@@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is OPTTZZMZYOBLHZ-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H12N2.C2HF3O2/c6-3-5-1-2-7-4-5;3-2(4,5)1(6)7/h5,7H,1-4,6H2;(H,6,7)/t5-;/m0./s1.
What are the key properties of [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
[(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 214.19 g/mol, XLogP of 0.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68647655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).