3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol

C11H10FNO2 — CID 84779380

IUPAC3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol
SMILESCc1ccc(O)c(C2(N=C=O)CC2)c1F
InChIInChI=1S/C11H10FNO2/c1-7-2-3-8(15)9(10(7)12)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3
InChIKeyZDRKFIBNXIKCQS-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.16
Rot. Bonds2

About 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol

3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol (PubChem CID 84779380) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol.

Molecular Properties

Compound Name3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol
PubChem CID84779380
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol
SMILESCc1ccc(O)c(C2(N=C=O)CC2)c1F
InChIInChI=1S/C11H10FNO2/c1-7-2-3-8(15)9(10(7)12)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3
InChIKeyZDRKFIBNXIKCQS-UHFFFAOYSA-N
XLogP2.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol?
The IUPAC name of 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol (CID 84779380) is 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol.
What is the SMILES notation for 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol?
The canonical SMILES for 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol is Cc1ccc(O)c(C2(N=C=O)CC2)c1F.
What is the InChIKey of 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol?
The InChIKey is ZDRKFIBNXIKCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7-2-3-8(15)9(10(7)12)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3.
What are the key properties of 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol?
3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol has a molecular weight of 207.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol is sourced from PubChem (CID 84779380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).