3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid

C16H16FNO3 — CID 63075215

IUPAC3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
SMILESCN(C)c1cccc(OCc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H16FNO3/c1-18(2)13-4-3-5-14(9-13)21-10-12-8-11(16(19)20)6-7-15(12)17/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyYQRGFHYAFQHAMJ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.17
Rot. Bonds5

About 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid

3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid (PubChem CID 63075215) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
PubChem CID63075215
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
SMILESCN(C)c1cccc(OCc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H16FNO3/c1-18(2)13-4-3-5-14(9-13)21-10-12-8-11(16(19)20)6-7-15(12)17/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyYQRGFHYAFQHAMJ-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
4-fluoro-3-[(4-propylphenoxy)methyl]benzoic acid
CID 63530139
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
2-[3-(dimethylamino)phenoxy]-1-phenylethanone
CID 60773053
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid (CID 63075215) is 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid is CN(C)c1cccc(OCc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid?
The InChIKey is YQRGFHYAFQHAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-18(2)13-4-3-5-14(9-13)21-10-12-8-11(16(19)20)6-7-15(12)17/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid?
3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63075215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).