3-fluoro-6-isocyanato-2-methylphenol

C8H6FNO2 — CID 169354327

IUPAC3-fluoro-6-isocyanato-2-methylphenol
SMILESCc1c(F)ccc(N=C=O)c1O
InChIInChI=1S/C8H6FNO2/c1-5-6(9)2-3-7(8(5)12)10-4-11/h2-3,12H,1H3
InChIKeyJBFHRIUUKICJRY-UHFFFAOYSA-N
MW167.14 g/mol
LogP1.81
Rot. Bonds1

About 3-fluoro-6-isocyanato-2-methylphenol

3-fluoro-6-isocyanato-2-methylphenol (PubChem CID 169354327) has the molecular formula C8H6FNO2 and a molecular weight of 167.14 g/mol. Its IUPAC name is 3-fluoro-6-isocyanato-2-methylphenol.

Molecular Properties

Compound Name3-fluoro-6-isocyanato-2-methylphenol
PubChem CID169354327
Molecular FormulaC8H6FNO2
Molecular Weight167.14 g/mol
Exact Mass167.04
IUPAC Name3-fluoro-6-isocyanato-2-methylphenol
SMILESCc1c(F)ccc(N=C=O)c1O
InChIInChI=1S/C8H6FNO2/c1-5-6(9)2-3-7(8(5)12)10-4-11/h2-3,12H,1H3
InChIKeyJBFHRIUUKICJRY-UHFFFAOYSA-N
XLogP1.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
CID 169355399
3,6-difluoro-2-methylphenol
CID 66721696
3,4-diisocyanato-2-methylphenol
CID 23295090
1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
CID 19430627
1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
CID 87989114
(4-fluoro-3-isocyanatophenyl) acetate
CID 169355152
4-fluoro-3-isocyanato-N,N-dimethylaniline
CID 83382924
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
2-isocyanato-4-methylphenol
CID 83382946
1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 87269279
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
CID 152615492
1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid
CID 87843130

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-isocyanato-2-methylphenol?
The IUPAC name of 3-fluoro-6-isocyanato-2-methylphenol (CID 169354327) is 3-fluoro-6-isocyanato-2-methylphenol.
What is the SMILES notation for 3-fluoro-6-isocyanato-2-methylphenol?
The canonical SMILES for 3-fluoro-6-isocyanato-2-methylphenol is Cc1c(F)ccc(N=C=O)c1O.
What is the InChIKey of 3-fluoro-6-isocyanato-2-methylphenol?
The InChIKey is JBFHRIUUKICJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2/c1-5-6(9)2-3-7(8(5)12)10-4-11/h2-3,12H,1H3.
What are the key properties of 3-fluoro-6-isocyanato-2-methylphenol?
3-fluoro-6-isocyanato-2-methylphenol has a molecular weight of 167.14 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-isocyanato-2-methylphenol is sourced from PubChem (CID 169354327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).