4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid

C13H18FNO3 — CID 107453351

IUPAC4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(CO)C(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO3/c1-8(7-16)9(2)15-6-11-5-10(13(17)18)3-4-12(11)14/h3-5,8-9,15-16H,6-7H2,1-2H3,(H,17,18)
InChIKeyUVNLSWPBFIWRBS-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.63
Rot. Bonds6

About 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid

4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid (PubChem CID 107453351) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
PubChem CID107453351
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(CO)C(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO3/c1-8(7-16)9(2)15-6-11-5-10(13(17)18)3-4-12(11)14/h3-5,8-9,15-16H,6-7H2,1-2H3,(H,17,18)
InChIKeyUVNLSWPBFIWRBS-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448600
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid (CID 107453351) is 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid is CC(CO)C(C)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is UVNLSWPBFIWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(7-16)9(2)15-6-11-5-10(13(17)18)3-4-12(11)14/h3-5,8-9,15-16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 107453351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).