2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid

C14H20FNO3 — CID 114177524

IUPAC2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
SMILESCC(C)(C)C(CCO)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-14(2,3)11(7-8-17)16-10-6-4-5-9(15)12(10)13(18)19/h4-6,11,16-17H,7-8H2,1-3H3,(H,18,19)
InChIKeyXOGXDRIAKWTTQO-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.73
Rot. Bonds5

About 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid

2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid (PubChem CID 114177524) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
PubChem CID114177524
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
SMILESCC(C)(C)C(CCO)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-14(2,3)11(7-8-17)16-10-6-4-5-9(15)12(10)13(18)19/h4-6,11,16-17H,7-8H2,1-3H3,(H,18,19)
InChIKeyXOGXDRIAKWTTQO-UHFFFAOYSA-N
XLogP2.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
3-(2-aminoanilino)-4,4-dimethylpentan-1-ol
CID 106348387
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
CID 79522755
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-fluoro-6-(prop-2-ynylamino)benzoic acid
CID 79522669
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyridine-3-carboxylic acid
CID 114177024
2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]benzoic acid
CID 79523169
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid (CID 114177524) is 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid is CC(C)(C)C(CCO)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid?
The InChIKey is XOGXDRIAKWTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,3)11(7-8-17)16-10-6-4-5-9(15)12(10)13(18)19/h4-6,11,16-17H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid?
2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid is sourced from PubChem (CID 114177524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).