2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid

C14H18FNO3 — CID 107880722

IUPAC2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(F)c(C(=O)O)c1)CC1CCCO1
InChIInChI=1S/C14H18FNO3/c1-16(9-11-3-2-6-19-11)8-10-4-5-13(15)12(7-10)14(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyJBBSEVZHSIIQHY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds5

About 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid

2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 107880722) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID107880722
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(F)c(C(=O)O)c1)CC1CCCO1
InChIInChI=1S/C14H18FNO3/c1-16(9-11-3-2-6-19-11)8-10-4-5-13(15)12(7-10)14(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyJBBSEVZHSIIQHY-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
1-(2,4-difluorophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61432500
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
methyl 5-fluoro-2-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]benzoate
CID 95333409
1-[5-fluoro-2-hydroxy-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 61431961

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid (CID 107880722) is 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid is CN(Cc1ccc(F)c(C(=O)O)c1)CC1CCCO1.
What is the InChIKey of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is JBBSEVZHSIIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(9-11-3-2-6-19-11)8-10-4-5-13(15)12(7-10)14(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107880722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).