methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate

C14H20FNO3 — CID 113254568

IUPACmethyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CCC(C)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-10(17)6-7-16(2)9-11-4-5-12(13(15)8-11)14(18)19-3/h4-5,8,10,17H,6-7,9H2,1-3H3
InChIKeyQXDLCDLPGKBEBA-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.82
Rot. Bonds6

About methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate

methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate (PubChem CID 113254568) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
PubChem CID113254568
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CCC(C)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-10(17)6-7-16(2)9-11-4-5-12(13(15)8-11)14(18)19-3/h4-5,8,10,17H,6-7,9H2,1-3H3
InChIKeyQXDLCDLPGKBEBA-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
CID 175124320
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate (CID 113254568) is methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)CCC(C)O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate?
The InChIKey is QXDLCDLPGKBEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10(17)6-7-16(2)9-11-4-5-12(13(15)8-11)14(18)19-3/h4-5,8,10,17H,6-7,9H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate has a molecular weight of 269.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 113254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).