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

C13H18FNO3 — CID 106700498

IUPAC2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(O)C(C)(C)NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-8(16)13(2,3)15-7-9-4-5-10(12(17)18)11(14)6-9/h4-6,8,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyCOGUOBRAJHJLAV-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.77
Rot. Bonds5

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

2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid (PubChem CID 106700498) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid
PubChem CID106700498
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(O)C(C)(C)NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-8(16)13(2,3)15-7-9-4-5-10(12(17)18)11(14)6-9/h4-6,8,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyCOGUOBRAJHJLAV-UHFFFAOYSA-N
XLogP1.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866672
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
CID 106699722
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147
2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 106700025
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 114253713

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid (CID 106700498) is 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid is CC(O)C(C)(C)NCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is COGUOBRAJHJLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(16)13(2,3)15-7-9-4-5-10(12(17)18)11(14)6-9/h4-6,8,15-16H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid?
2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106700498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).