[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate

C14H16F3NO3S — CID 130217154

IUPAC[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate
SMILESC#CCN(C)C(C)[C@@H](OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H16F3NO3S/c1-4-10-18(3)11(2)13(12-8-6-5-7-9-12)21-22(19,20)14(15,16)17/h1,5-9,11,13H,10H2,2-3H3/t11?,13-/m1/s1
InChIKeyHKFZJTTXPRXWDE-GLGOKHISSA-N
MW335.35 g/mol
LogP2.55
Rot. Bonds6

About [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate

[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate (PubChem CID 130217154) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate
PubChem CID130217154
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate
SMILESC#CCN(C)C(C)[C@@H](OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H16F3NO3S/c1-4-10-18(3)11(2)13(12-8-6-5-7-9-12)21-22(19,20)14(15,16)17/h1,5-9,11,13H,10H2,2-3H3/t11?,13-/m1/s1
InChIKeyHKFZJTTXPRXWDE-GLGOKHISSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid
CID 88560529
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
(2S)-2-amino-N-methyl-2-phenyl-N-prop-2-ynylacetamide
CID 104898271
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate?
The IUPAC name of [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate (CID 130217154) is [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate is C#CCN(C)C(C)[C@@H](OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate?
The InChIKey is HKFZJTTXPRXWDE-GLGOKHISSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-4-10-18(3)11(2)13(12-8-6-5-7-9-12)21-22(19,20)14(15,16)17/h1,5-9,11,13H,10H2,2-3H3/t11?,13-/m1/s1.
What are the key properties of [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate?
[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate has a molecular weight of 335.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate is sourced from PubChem (CID 130217154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).