2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid

C16H10F5NO3 — CID 3511443

IUPAC2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
SMILESO=C(NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)c1ccccc1
InChIInChI=1S/C16H10F5NO3/c17-10-8(11(18)13(20)14(21)12(10)19)6-9(16(24)25)22-15(23)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,22,23)(H,24,25)
InChIKeyLGGGKWNNYJRIQM-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.81
Rot. Bonds5

About 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid

2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (PubChem CID 3511443) has the molecular formula C16H10F5NO3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
PubChem CID3511443
Molecular FormulaC16H10F5NO3
Molecular Weight359.25 g/mol
Exact Mass359.06
IUPAC Name2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
SMILESO=C(NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)c1ccccc1
InChIInChI=1S/C16H10F5NO3/c17-10-8(11(18)13(20)14(21)12(10)19)6-9(16(24)25)22-15(23)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,22,23)(H,24,25)
InChIKeyLGGGKWNNYJRIQM-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
2-benzamido-4-oxobutanoic acid
CID 19361902
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The IUPAC name of 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (CID 3511443) is 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid.
What is the SMILES notation for 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The canonical SMILES for 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid is O=C(NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The InChIKey is LGGGKWNNYJRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO3/c17-10-8(11(18)13(20)14(21)12(10)19)6-9(16(24)25)22-15(23)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,22,23)(H,24,25).
What are the key properties of 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid has a molecular weight of 359.25 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid is sourced from PubChem (CID 3511443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).