3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid

C16H13F2NO3 — CID 82321619

IUPAC3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C16H13F2NO3/c17-12-4-1-3-11(9-12)16(22)19(8-7-15(20)21)14-6-2-5-13(18)10-14/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyPITGBULLXNEPRZ-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.09
Rot. Bonds5

About 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid

3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid (PubChem CID 82321619) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
PubChem CID82321619
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C16H13F2NO3/c17-12-4-1-3-11(9-12)16(22)19(8-7-15(20)21)14-6-2-5-13(18)10-14/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyPITGBULLXNEPRZ-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-3-fluoro-N-phenylbenzamide
CID 28768548
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
N-(2-aminoethyl)-3-fluoro-N-(4-fluorophenyl)benzamide
CID 28769279
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
N-(3-aminopropyl)-3-fluoro-N-(3-methylphenyl)benzamide
CID 28766949
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
N-benzyl-N-[3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-3-fluorobenzamide
CID 42859313
N-ethyl-N-(3-fluorophenyl)-3,4-dihydroxybenzamide
CID 103956480
N-(3-fluorophenyl)-N-[[4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 156654005

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid?
The IUPAC name of 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid (CID 82321619) is 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid?
The canonical SMILES for 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid is O=C(O)CCN(C(=O)c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid?
The InChIKey is PITGBULLXNEPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-12-4-1-3-11(9-12)16(22)19(8-7-15(20)21)14-6-2-5-13(18)10-14/h1-6,9-10H,7-8H2,(H,20,21).
What are the key properties of 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid?
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid has a molecular weight of 305.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid is sourced from PubChem (CID 82321619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).