3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid

C14H22F3NO5S — CID 87927089

IUPAC3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCNCC1CCC(C#CCOS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21NO3S.C2HF3O2/c1-13-10-12-7-5-11(6-8-12)4-3-9-16-17(2,14)15;3-2(4,5)1(6)7/h11-13H,5-10H2,1-2H3;(H,6,7)
InChIKeyPEHMJGSSKFLSLQ-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.63
Rot. Bonds4

About 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid

3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 87927089) has the molecular formula C14H22F3NO5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid
PubChem CID87927089
Molecular FormulaC14H22F3NO5S
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCNCC1CCC(C#CCOS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21NO3S.C2HF3O2/c1-13-10-12-7-5-11(6-8-12)4-3-9-16-17(2,14)15;3-2(4,5)1(6)7/h11-13H,5-10H2,1-2H3;(H,6,7)
InChIKeyPEHMJGSSKFLSLQ-UHFFFAOYSA-N
XLogP1.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid (CID 87927089) is 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid is CNCC1CCC(C#CCOS(C)(=O)=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is PEHMJGSSKFLSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S.C2HF3O2/c1-13-10-12-7-5-11(6-8-12)4-3-9-16-17(2,14)15;3-2(4,5)1(6)7/h11-13H,5-10H2,1-2H3;(H,6,7).
What are the key properties of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid?
3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 373.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87927089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).