2-(2-fluoro-2-isocyanatoethyl)phenol

C9H8FNO2 — CID 105439185

IUPAC2-(2-fluoro-2-isocyanatoethyl)phenol
SMILESO=C=NC(F)Cc1ccccc1O
InChIInChI=1S/C9H8FNO2/c10-9(11-6-12)5-7-3-1-2-4-8(7)13/h1-4,9,13H,5H2
InChIKeyIEIPLFGTXTWEHL-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.57
Rot. Bonds3

About 2-(2-fluoro-2-isocyanatoethyl)phenol

2-(2-fluoro-2-isocyanatoethyl)phenol (PubChem CID 105439185) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-(2-fluoro-2-isocyanatoethyl)phenol.

Molecular Properties

Compound Name2-(2-fluoro-2-isocyanatoethyl)phenol
PubChem CID105439185
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2-(2-fluoro-2-isocyanatoethyl)phenol
SMILESO=C=NC(F)Cc1ccccc1O
InChIInChI=1S/C9H8FNO2/c10-9(11-6-12)5-7-3-1-2-4-8(7)13/h1-4,9,13H,5H2
InChIKeyIEIPLFGTXTWEHL-UHFFFAOYSA-N
XLogP1.57
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.57
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-3-hydroxypropyl)phenol
CID 105434416
2-(isocyanatomethyl)phenol
CID 89330095
1-fluoro-2-(2-isocyanatopropyl)benzene
CID 55268813
[[3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]hydrazinylidene]cobalt
CID 141322472
2-(2-methylsulfonylpropyl)phenol
CID 115028803
2-ethylphenol;isocyanic acid
CID 172820401
2-(2-methylpropyl)phenol;propane
CID 158609255
2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid
CID 115038803
2-[(2-hydroxyphenyl)methylsulfonylmethyl]phenol
CID 54347733
2-prop-2-ynylphenol
CID 11658299
2-(2-hydroxy-3-methylbutyl)phenol
CID 130034512
2-(1-isocyanatobutyl)phenol
CID 155128075

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-2-isocyanatoethyl)phenol?
The IUPAC name of 2-(2-fluoro-2-isocyanatoethyl)phenol (CID 105439185) is 2-(2-fluoro-2-isocyanatoethyl)phenol.
What is the SMILES notation for 2-(2-fluoro-2-isocyanatoethyl)phenol?
The canonical SMILES for 2-(2-fluoro-2-isocyanatoethyl)phenol is O=C=NC(F)Cc1ccccc1O.
What is the InChIKey of 2-(2-fluoro-2-isocyanatoethyl)phenol?
The InChIKey is IEIPLFGTXTWEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-9(11-6-12)5-7-3-1-2-4-8(7)13/h1-4,9,13H,5H2.
What are the key properties of 2-(2-fluoro-2-isocyanatoethyl)phenol?
2-(2-fluoro-2-isocyanatoethyl)phenol has a molecular weight of 181.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2-isocyanatoethyl)phenol is sourced from PubChem (CID 105439185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).