4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid

C16H17FN2O2 — CID 82776318

IUPAC4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccc(F)cc1)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C16H17FN2O2/c1-10(8-11-2-5-13(17)6-3-11)19-15-9-12(16(20)21)4-7-14(15)18/h2-7,9-10,19H,8,18H2,1H3,(H,20,21)
InChIKeyPYAKPFOWQZKRJA-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.15
Rot. Bonds5

About 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid

4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid (PubChem CID 82776318) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
PubChem CID82776318
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccc(F)cc1)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C16H17FN2O2/c1-10(8-11-2-5-13(17)6-3-11)19-15-9-12(16(20)21)4-7-14(15)18/h2-7,9-10,19H,8,18H2,1H3,(H,20,21)
InChIKeyPYAKPFOWQZKRJA-UHFFFAOYSA-N
XLogP3.15
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-fluorophenyl)propan-2-ylamino]furan-2-carboxylic acid
CID 63008488
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine
CID 55140908
4-fluoro-2-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 62376964
2-[1-(4-fluorophenyl)propan-2-ylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553885
4-amino-3-(butan-2-ylamino)-N,N-dimethylbenzamide
CID 63361212
4-amino-3-[1-(4-fluorophenyl)ethylamino]-N-methylbenzamide
CID 63357131
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
3-fluoro-1-N-[1-(4-fluorophenyl)propan-2-yl]benzene-1,2-diamine
CID 62996546
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
4-[1-(4-fluorophenyl)propan-2-ylamino]pyridine-2-carboxylic acid
CID 63009703
3-amino-N-methyl-4-(1-phenylpropan-2-ylamino)benzamide
CID 82991950

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
The IUPAC name of 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid (CID 82776318) is 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid is CC(Cc1ccc(F)cc1)Nc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
The InChIKey is PYAKPFOWQZKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10(8-11-2-5-13(17)6-3-11)19-15-9-12(16(20)21)4-7-14(15)18/h2-7,9-10,19H,8,18H2,1H3,(H,20,21).
What are the key properties of 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 82776318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).