4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid

C13H18FNO3 — CID 82347951

IUPAC4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-2-7-15-11(8-12(16)17)13(18)9-3-5-10(14)6-4-9/h3-6,11,13,15,18H,2,7-8H2,1H3,(H,16,17)
InChIKeyYWXUQWHOSGUWHW-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.70
Rot. Bonds7

About 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid

4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid (PubChem CID 82347951) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
PubChem CID82347951
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-2-7-15-11(8-12(16)17)13(18)9-3-5-10(14)6-4-9/h3-6,11,13,15,18H,2,7-8H2,1H3,(H,16,17)
InChIKeyYWXUQWHOSGUWHW-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
1-(4-fluorophenyl)-2-(propylamino)butan-1-ol
CID 82313150
4-hydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)-3-(propylamino)butanoic acid
CID 82349920
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid
CID 82347965
3-(4-fluorophenyl)-3-(propylamino)propanamide
CID 65235429
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid (CID 82347951) is 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid?
The InChIKey is YWXUQWHOSGUWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-2-7-15-11(8-12(16)17)13(18)9-3-5-10(14)6-4-9/h3-6,11,13,15,18H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid?
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid is sourced from PubChem (CID 82347951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).