methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate

C13H18FNO3 — CID 106699705

IUPACmethyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
SMILESCCC(CO)NCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-3-10(8-16)15-7-9-4-5-11(12(14)6-9)13(17)18-2/h4-6,10,15-16H,3,7-8H2,1-2H3
InChIKeyMFBMGJFFLCNTQY-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.47
Rot. Bonds6

About methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate

methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate (PubChem CID 106699705) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
PubChem CID106699705
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
SMILESCCC(CO)NCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-3-10(8-16)15-7-9-4-5-11(12(14)6-9)13(17)18-2/h4-6,10,15-16H,3,7-8H2,1-2H3
InChIKeyMFBMGJFFLCNTQY-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
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methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
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methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
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methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
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2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
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methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
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methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
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methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
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methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
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2,6-difluoro-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
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methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate (CID 106699705) is methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate is CCC(CO)NCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate?
The InChIKey is MFBMGJFFLCNTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-10(8-16)15-7-9-4-5-11(12(14)6-9)13(17)18-2/h4-6,10,15-16H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate?
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate has a molecular weight of 255.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 106699705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).