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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Related Compounds

3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl methanesulfonate;2,2,2-trifluoroacetic acid
CID 87927089
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
2-(5-methylsulfonyloxypentoxy)acetic acid
CID 175490607
2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride
CID 87926703
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
4-(5-bromopentyl)-N-methylcyclohexan-1-amine
CID 22567858
(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid
CID 159364072
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
CID 87994851
9-(methylamino)nonyl methanesulfonate
CID 122424861
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 71062055
5-hydroxypentyl methanesulfonate
CID 19894604

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).