methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate

C16H22FNO3 — CID 106700136

IUPACmethyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCCCC2O)cc1F
InChIInChI=1S/C16H22FNO3/c1-21-16(20)13-7-6-11(8-14(13)17)9-18-10-12-4-2-3-5-15(12)19/h6-8,12,15,18-19H,2-5,9-10H2,1H3
InChIKeyBLFVAPFXUXYJGF-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate

methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate (PubChem CID 106700136) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
PubChem CID106700136
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCCCC2O)cc1F
InChIInChI=1S/C16H22FNO3/c1-21-16(20)13-7-6-11(8-14(13)17)9-18-10-12-4-2-3-5-15(12)19/h6-8,12,15,18-19H,2-5,9-10H2,1H3
InChIKeyBLFVAPFXUXYJGF-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 5-[[(2-hydroxycyclohexyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 64929855
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate (CID 106700136) is methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCC2CCCCC2O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate?
The InChIKey is BLFVAPFXUXYJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-21-16(20)13-7-6-11(8-14(13)17)9-18-10-12-4-2-3-5-15(12)19/h6-8,12,15,18-19H,2-5,9-10H2,1H3.
What are the key properties of methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate?
methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate has a molecular weight of 295.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate is sourced from PubChem (CID 106700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).