5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid

C16H24FNO3 — CID 63292694

IUPAC5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(CCOC)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H24FNO3/c1-4-14(5-2)18(8-9-21-3)11-12-6-7-13(17)10-15(12)16(19)20/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyCHVXLPKSBRRAJN-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.16
Rot. Bonds9

About 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid

5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid (PubChem CID 63292694) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
PubChem CID63292694
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(CCOC)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H24FNO3/c1-4-14(5-2)18(8-9-21-3)11-12-6-7-13(17)10-15(12)16(19)20/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyCHVXLPKSBRRAJN-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
2-[ethyl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 61446574
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 63075429
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 107701809
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880751
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 107113299

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid (CID 63292694) is 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid is CCC(CC)N(CCOC)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is CHVXLPKSBRRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-4-14(5-2)18(8-9-21-3)11-12-6-7-13(17)10-15(12)16(19)20/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid?
5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 297.37 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 63292694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).