(2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride

C12H17ClF3NO2 — CID 69038375

IUPAC(2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCN[C@@H](C)Cc1ccccc1.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N.C2HF3O2.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;3-2(4,5)1(6)7;/h3-7,9,11H,8H2,1-2H3;(H,6,7);1H/t9-;;/m0../s1
InChIKeyYTLKLNIJCPFZGD-WWPIYYJJSA-N
MW299.72 g/mol
LogP2.89
Rot. Bonds3

About (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride

(2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 69038375) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID69038375
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name(2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCN[C@@H](C)Cc1ccccc1.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N.C2HF3O2.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;3-2(4,5)1(6)7;/h3-7,9,11H,8H2,1-2H3;(H,6,7);1H/t9-;;/m0../s1
InChIKeyYTLKLNIJCPFZGD-WWPIYYJJSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride (CID 69038375) is (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride is CN[C@@H](C)Cc1ccccc1.Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is YTLKLNIJCPFZGD-WWPIYYJJSA-N. The full InChI is InChI=1S/C10H15N.C2HF3O2.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;3-2(4,5)1(6)7;/h3-7,9,11H,8H2,1-2H3;(H,6,7);1H/t9-;;/m0../s1.
What are the key properties of (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride?
(2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 299.72 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-phenylpropan-2-amine;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 69038375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).