methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate

C13H18FNO2 — CID 106699480

IUPACmethyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)7-15-8-10-4-5-11(12(14)6-10)13(16)17-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyDGZKHCLCIIIJRP-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.36
Rot. Bonds5

About methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate

methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate (PubChem CID 106699480) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
PubChem CID106699480
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)7-15-8-10-4-5-11(12(14)6-10)13(16)17-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyDGZKHCLCIIIJRP-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
CID 106700265
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate (CID 106699480) is methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate is COC(=O)c1ccc(CNCC(C)C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate?
The InChIKey is DGZKHCLCIIIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)7-15-8-10-4-5-11(12(14)6-10)13(16)17-3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate?
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate has a molecular weight of 239.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate is sourced from PubChem (CID 106699480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).