methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate

C17H24FNO2 — CID 106700239

IUPACmethyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN[C@H](C)C2CCCCC2)cc1F
InChIInChI=1S/C17H24FNO2/c1-12(14-6-4-3-5-7-14)19-11-13-8-9-15(16(18)10-13)17(20)21-2/h8-10,12,14,19H,3-7,11H2,1-2H3/t12-/m1/s1
InChIKeyAHMMEWJLPCRFGL-GFCCVEGCSA-N
MW293.38 g/mol
LogP3.67
Rot. Bonds5

About methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate

methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate (PubChem CID 106700239) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
PubChem CID106700239
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Namemethyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN[C@H](C)C2CCCCC2)cc1F
InChIInChI=1S/C17H24FNO2/c1-12(14-6-4-3-5-7-14)19-11-13-8-9-15(16(18)10-13)17(20)21-2/h8-10,12,14,19H,3-7,11H2,1-2H3/t12-/m1/s1
InChIKeyAHMMEWJLPCRFGL-GFCCVEGCSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
CID 106699722
(1S)-1-cycloheptyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 81390721
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
(1R)-1-cycloheptyl-N-[(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 81391098
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
(1R)-1-cyclohexyl-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81384987
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
(1R)-1-cyclohexyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 81384303

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate (CID 106700239) is methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN[C@H](C)C2CCCCC2)cc1F.
What is the InChIKey of methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate?
The InChIKey is AHMMEWJLPCRFGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12(14-6-4-3-5-7-14)19-11-13-8-9-15(16(18)10-13)17(20)21-2/h8-10,12,14,19H,3-7,11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate?
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate has a molecular weight of 293.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106700239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).