2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid

C16H16FNO3 — CID 43727906

IUPAC2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(F)c(C(=O)O)c1)c1ccccc1O
InChIInChI=1S/C16H16FNO3/c1-2-14(11-5-3-4-6-15(11)19)18-10-7-8-13(17)12(9-10)16(20)21/h3-9,14,18-19H,2H2,1H3,(H,20,21)
InChIKeySETMDJBAVYTPEW-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.79
Rot. Bonds5

About 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid

2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid (PubChem CID 43727906) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
PubChem CID43727906
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(F)c(C(=O)O)c1)c1ccccc1O
InChIInChI=1S/C16H16FNO3/c1-2-14(11-5-3-4-6-15(11)19)18-10-7-8-13(17)12(9-10)16(20)21/h3-9,14,18-19H,2H2,1H3,(H,20,21)
InChIKeySETMDJBAVYTPEW-UHFFFAOYSA-N
XLogP3.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[1-(2-hydroxyphenyl)propylamino]phenol
CID 64793529
4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43321630
2-[1-(3,4-dimethylanilino)propyl]phenol
CID 43194157
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
2-[1-(3-chloro-5-fluoroanilino)propyl]phenol
CID 104925443
4-[1-(2-hydroxyphenyl)propylamino]benzamide
CID 43193016
2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122748
2-[1-(3,4-dimethoxyanilino)propyl]phenol
CID 43192747
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol
CID 43673094
2-[1-[3-(dimethylamino)anilino]propyl]phenol
CID 115376440

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid (CID 43727906) is 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid is CCC(Nc1ccc(F)c(C(=O)O)c1)c1ccccc1O.
What is the InChIKey of 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
The InChIKey is SETMDJBAVYTPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-2-14(11-5-3-4-6-15(11)19)18-10-7-8-13(17)12(9-10)16(20)21/h3-9,14,18-19H,2H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid is sourced from PubChem (CID 43727906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).