5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid

C15H28F3NO5S — CID 131724753

IUPAC5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(CCCCCOS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27NO3S.C2HF3O2/c1-14-13-9-7-12(8-10-13)6-4-3-5-11-17-18(2,15)16;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7)
InChIKeyGOAPVDQPBYHJMJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.93
Rot. Bonds8

About 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid

5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 131724753) has the molecular formula C15H28F3NO5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid
PubChem CID131724753
Molecular FormulaC15H28F3NO5S
Molecular Weight391.45 g/mol
Exact Mass391.16
IUPAC Name5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(CCCCCOS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27NO3S.C2HF3O2/c1-14-13-9-7-12(8-10-13)6-4-3-5-11-17-18(2,15)16;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7)
InChIKeyGOAPVDQPBYHJMJ-UHFFFAOYSA-N
XLogP2.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid (CID 131724753) is 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid is CNC1CCC(CCCCCOS(C)(=O)=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is GOAPVDQPBYHJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S.C2HF3O2/c1-14-13-9-7-12(8-10-13)6-4-3-5-11-17-18(2,15)16;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid?
5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 391.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131724753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).