3-(4-fluorophenyl)-2-isocyanatopropanoic acid

C10H8FNO3 — CID 22001975

IUPAC3-(4-fluorophenyl)-2-isocyanatopropanoic acid
SMILESO=C=NC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H8FNO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,9H,5H2,(H,14,15)
InChIKeyYLERUCXFNDPOOQ-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.16
Rot. Bonds4

About 3-(4-fluorophenyl)-2-isocyanatopropanoic acid

3-(4-fluorophenyl)-2-isocyanatopropanoic acid (PubChem CID 22001975) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-isocyanatopropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-isocyanatopropanoic acid
PubChem CID22001975
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name3-(4-fluorophenyl)-2-isocyanatopropanoic acid
SMILESO=C=NC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H8FNO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,9H,5H2,(H,14,15)
InChIKeyYLERUCXFNDPOOQ-UHFFFAOYSA-N
XLogP1.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
CID 82044857
(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
CID 59552594
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 174375456
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-isocyanatopropanoic acid (CID 22001975) is 3-(4-fluorophenyl)-2-isocyanatopropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-isocyanatopropanoic acid is O=C=NC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
The InChIKey is YLERUCXFNDPOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,9H,5H2,(H,14,15).
What are the key properties of 3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
3-(4-fluorophenyl)-2-isocyanatopropanoic acid has a molecular weight of 209.18 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-isocyanatopropanoic acid is sourced from PubChem (CID 22001975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).