4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid

C13H18FNO3 — CID 114148481

IUPAC4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
SMILESCC(O)CCCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO3/c1-9(16)3-2-6-15-8-11-7-10(13(17)18)4-5-12(11)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyPXYNHSOWJXMRCH-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.77
Rot. Bonds7

About 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid

4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid (PubChem CID 114148481) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
PubChem CID114148481
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
SMILESCC(O)CCCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO3/c1-9(16)3-2-6-15-8-11-7-10(13(17)18)4-5-12(11)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyPXYNHSOWJXMRCH-UHFFFAOYSA-N
XLogP1.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
CID 107453057
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
CID 114148480

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid (CID 114148481) is 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid is CC(O)CCCNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid?
The InChIKey is PXYNHSOWJXMRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(16)3-2-6-15-8-11-7-10(13(17)18)4-5-12(11)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid?
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid is sourced from PubChem (CID 114148481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).