[4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate

C21H30F3NO4S — CID 139383177

IUPAC[4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCOC1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C(C)CCCC1CN(C)CC1CC1
InChIInChI=1S/C21H30F3NO4S/c1-15-5-4-6-18(14-25(2)13-16-7-8-16)20(15,28-3)17-9-11-19(12-10-17)29-30(26,27)21(22,23)24/h9-12,15-16,18H,4-8,13-14H2,1-3H3
InChIKeyAOXVMTPFIWMZCW-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.53
Rot. Bonds8

About [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate

[4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate (PubChem CID 139383177) has the molecular formula C21H30F3NO4S and a molecular weight of 449.54 g/mol. Its IUPAC name is [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate
PubChem CID139383177
Molecular FormulaC21H30F3NO4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC Name[4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCOC1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C(C)CCCC1CN(C)CC1CC1
InChIInChI=1S/C21H30F3NO4S/c1-15-5-4-6-18(14-25(2)13-16-7-8-16)20(15,28-3)17-9-11-19(12-10-17)29-30(26,27)21(22,23)24/h9-12,15-16,18H,4-8,13-14H2,1-3H3
InChIKeyAOXVMTPFIWMZCW-UHFFFAOYSA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate (CID 139383177) is [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate is COC1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C(C)CCCC1CN(C)CC1CC1.
What is the InChIKey of [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is AOXVMTPFIWMZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO4S/c1-15-5-4-6-18(14-25(2)13-16-7-8-16)20(15,28-3)17-9-11-19(12-10-17)29-30(26,27)21(22,23)24/h9-12,15-16,18H,4-8,13-14H2,1-3H3.
What are the key properties of [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate?
[4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 449.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[cyclopropylmethyl(methyl)amino]methyl]-1-methoxy-6-methylcyclohexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139383177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).