(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C9H14F6N2O4 — CID 172721940

IUPAC(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1CCCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2.2C2HF3O2/c6-5-2-1-3-7-4-5;2*3-2(4,5)1(6)7/h5,7H,1-4,6H2;2*(H,6,7)/t5-;;/m0../s1
InChIKeyGQAWSHKWBZNTNV-XRIGFGBMSA-N
MW328.21 g/mol
LogP0.96
Rot. Bonds

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

(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172721940) has the molecular formula C9H14F6N2O4 and a molecular weight of 328.21 g/mol. Its IUPAC name is (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID172721940
Molecular FormulaC9H14F6N2O4
Molecular Weight328.21 g/mol
Exact Mass328.09
IUPAC Name(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1CCCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2.2C2HF3O2/c6-5-2-1-3-7-4-5;2*3-2(4,5)1(6)7/h5,7H,1-4,6H2;2*(H,6,7)/t5-;;/m0../s1
InChIKeyGQAWSHKWBZNTNV-XRIGFGBMSA-N
XLogP0.96
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 172721940) is (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid) is N[C@H]1CCCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GQAWSHKWBZNTNV-XRIGFGBMSA-N. The full InChI is InChI=1S/C5H12N2.2C2HF3O2/c6-5-2-1-3-7-4-5;2*3-2(4,5)1(6)7/h5,7H,1-4,6H2;2*(H,6,7)/t5-;;/m0../s1.
What are the key properties of (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 328.21 g/mol, XLogP of 0.96, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172721940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).