(3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride

C8H16ClF3N2 — CID 130617405

IUPAC(3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCC(CC(F)(F)F)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C8H15F3N2.ClH/c1-6(4-8(9,10)11)13-3-2-7(12)5-13;/h6-7H,2-5,12H2,1H3;1H/t6?,7-;/m0./s1
InChIKeyALPDOMVJDCRUQM-JWOPXBRZSA-N
MW232.68 g/mol
LogP1.78
Rot. Bonds2

About (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride

(3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride (PubChem CID 130617405) has the molecular formula C8H16ClF3N2 and a molecular weight of 232.68 g/mol. Its IUPAC name is (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride
PubChem CID130617405
Molecular FormulaC8H16ClF3N2
Molecular Weight232.68 g/mol
Exact Mass232.10
IUPAC Name(3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCC(CC(F)(F)F)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C8H15F3N2.ClH/c1-6(4-8(9,10)11)13-3-2-7(12)5-13;/h6-7H,2-5,12H2,1H3;1H/t6?,7-;/m0./s1
InChIKeyALPDOMVJDCRUQM-JWOPXBRZSA-N
XLogP1.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride (CID 130617405) is (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride is CC(CC(F)(F)F)N1CC[C@H](N)C1.Cl.
What is the InChIKey of (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is ALPDOMVJDCRUQM-JWOPXBRZSA-N. The full InChI is InChI=1S/C8H15F3N2.ClH/c1-6(4-8(9,10)11)13-3-2-7(12)5-13;/h6-7H,2-5,12H2,1H3;1H/t6?,7-;/m0./s1.
What are the key properties of (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride?
(3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 232.68 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 130617405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).