methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate

C15H19F2NO3 — CID 79635434

IUPACmethyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H19F2NO3/c1-18-15(14(19)20-2)5-3-4-12(9-15)21-13-7-10(16)6-11(17)8-13/h6-8,12,18H,3-5,9H2,1-2H3
InChIKeyOENQSAOHMDEONW-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.42
Rot. Bonds4

About methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate

methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79635434) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79635434
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H19F2NO3/c1-18-15(14(19)20-2)5-3-4-12(9-15)21-13-7-10(16)6-11(17)8-13/h6-8,12,18H,3-5,9H2,1-2H3
InChIKeyOENQSAOHMDEONW-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
CID 79634581
methyl 3-(3-ethylphenoxy)-1-(methylamino)cyclohexane-1-carboxylate
CID 79634921
3-(3-fluorophenoxy)-1-(methylamino)cyclohexane-1-carboxamide
CID 79637419
methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate
CID 79635107
methyl 3-(2-fluorophenoxy)-1-(methylamino)cyclopentane-1-carboxylate
CID 79648683
methyl 3-(2-fluoro-5-methylphenoxy)-1-(methylamino)cyclopentane-1-carboxylate
CID 79653657
methyl 1-(cyclopropylamino)-3-(3-fluorophenoxy)cyclopentane-1-carboxylate
CID 79647932
3-(3,5-difluorophenoxy)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79648862
1-(cyclopropylamino)-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 79635234
[3-(3,5-difluorophenoxy)-1-(methylamino)cyclopentyl]methanol
CID 79647984
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171
3-(3,5-dimethoxyphenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646943

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate (CID 79635434) is methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(Oc2cc(F)cc(F)c2)C1.
What is the InChIKey of methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is OENQSAOHMDEONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-18-15(14(19)20-2)5-3-4-12(9-15)21-13-7-10(16)6-11(17)8-13/h6-8,12,18H,3-5,9H2,1-2H3.
What are the key properties of methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate?
methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).