methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate

C16H24FNO2 — CID 104578145

IUPACmethyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
SMILESCCC(CC)C(C)NCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H24FNO2/c1-5-13(6-2)11(3)18-10-12-7-8-14(15(17)9-12)16(19)20-4/h7-9,11,13,18H,5-6,10H2,1-4H3
InChIKeyASPBDTRSSPIAJT-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.53
Rot. Bonds7

About methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate

methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate (PubChem CID 104578145) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
PubChem CID104578145
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Namemethyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
SMILESCCC(CC)C(C)NCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H24FNO2/c1-5-13(6-2)11(3)18-10-12-7-8-14(15(17)9-12)16(19)20-4/h7-9,11,13,18H,5-6,10H2,1-4H3
InChIKeyASPBDTRSSPIAJT-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
CID 104579959
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate (CID 104578145) is methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate is CCC(CC)C(C)NCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate?
The InChIKey is ASPBDTRSSPIAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-5-13(6-2)11(3)18-10-12-7-8-14(15(17)9-12)16(19)20-4/h7-9,11,13,18H,5-6,10H2,1-4H3.
What are the key properties of methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate?
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate has a molecular weight of 281.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate is sourced from PubChem (CID 104578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).