2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid

C13H18FNO4 — CID 106162247

IUPAC2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CCO)NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO4/c1-19-8-10(4-5-16)15-7-9-2-3-11(13(17)18)12(14)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyRDRWDEWXZNIYOQ-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.01
Rot. Bonds8

About 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid

2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid (PubChem CID 106162247) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
PubChem CID106162247
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CCO)NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO4/c1-19-8-10(4-5-16)15-7-9-2-3-11(13(17)18)12(14)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyRDRWDEWXZNIYOQ-UHFFFAOYSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103773727
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
4-methoxy-3-[[3-(methoxymethyl)phenyl]methylamino]butan-1-ol
CID 113243238
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
4-methoxy-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]butan-1-ol
CID 106156668
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
CID 106699722
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid (CID 106162247) is 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid is COCC(CCO)NCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is RDRWDEWXZNIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-19-8-10(4-5-16)15-7-9-2-3-11(13(17)18)12(14)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 271.29 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106162247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).