2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid

C16H16FNO3 — CID 115494141

IUPAC2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccc(O)cc1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C16H16FNO3/c1-10(8-11-2-5-13(19)6-3-11)18-12-4-7-15(17)14(9-12)16(20)21/h2-7,9-10,18-19H,8H2,1H3,(H,20,21)
InChIKeyNTIHGZBKJFCILD-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.27
Rot. Bonds5

About 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid

2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid (PubChem CID 115494141) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
PubChem CID115494141
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccc(O)cc1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C16H16FNO3/c1-10(8-11-2-5-13(19)6-3-11)18-12-4-7-15(17)14(9-12)16(20)21/h2-7,9-10,18-19H,8H2,1H3,(H,20,21)
InChIKeyNTIHGZBKJFCILD-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
4-[2-(4-fluoro-3-methylanilino)propyl]phenol
CID 115494328
4-[2-(4-hydroxyanilino)propyl]phenol
CID 113322859
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
4-[2-(3-propan-2-ylanilino)propyl]phenol
CID 115493965
2-fluoro-5-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61199351
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
CID 107788231
4-[2-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 115494265
4-[1-(4-fluorophenyl)propan-2-ylamino]pyridine-2-carboxylic acid
CID 63009703
2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43727906

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid (CID 115494141) is 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid is CC(Cc1ccc(O)cc1)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid?
The InChIKey is NTIHGZBKJFCILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(8-11-2-5-13(19)6-3-11)18-12-4-7-15(17)14(9-12)16(20)21/h2-7,9-10,18-19H,8H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid?
2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.27, 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-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 115494141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).