5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid

C15H20FNO3 — CID 107880699

IUPAC5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)c(C(=O)O)c1)CC1CCCO1
InChIInChI=1S/C15H20FNO3/c1-2-17(10-12-4-3-7-20-12)9-11-5-6-14(16)13(8-11)15(18)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyNMQVXARMYLOGFK-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.52
Rot. Bonds6

About 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid

5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 107880699) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID107880699
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)c(C(=O)O)c1)CC1CCCO1
InChIInChI=1S/C15H20FNO3/c1-2-17(10-12-4-3-7-20-12)9-11-5-6-14(16)13(8-11)15(18)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyNMQVXARMYLOGFK-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458511
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 43458835
2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 99946914
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880683
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
3-[ethyl(oxolan-2-ylmethyl)amino]-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 115996544
2-[benzyl(oxolan-2-ylmethyl)amino]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60570632

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid (CID 107880699) is 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid is CCN(Cc1ccc(F)c(C(=O)O)c1)CC1CCCO1.
What is the InChIKey of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is NMQVXARMYLOGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-2-17(10-12-4-3-7-20-12)9-11-5-6-14(16)13(8-11)15(18)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,19).
What are the key properties of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).