4-fluoro-3-(isocyanatomethyl)-5-methylphenol

C9H8FNO2 — CID 117278549

IUPAC4-fluoro-3-(isocyanatomethyl)-5-methylphenol
SMILESCc1cc(O)cc(CN=C=O)c1F
InChIInChI=1S/C9H8FNO2/c1-6-2-8(13)3-7(9(6)10)4-11-5-12/h2-3,13H,4H2,1H3
InChIKeyHEXAREYZXHFBHT-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.68
Rot. Bonds2

About 4-fluoro-3-(isocyanatomethyl)-5-methylphenol

4-fluoro-3-(isocyanatomethyl)-5-methylphenol (PubChem CID 117278549) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 4-fluoro-3-(isocyanatomethyl)-5-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-(isocyanatomethyl)-5-methylphenol
PubChem CID117278549
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name4-fluoro-3-(isocyanatomethyl)-5-methylphenol
SMILESCc1cc(O)cc(CN=C=O)c1F
InChIInChI=1S/C9H8FNO2/c1-6-2-8(13)3-7(9(6)10)4-11-5-12/h2-3,13H,4H2,1H3
InChIKeyHEXAREYZXHFBHT-UHFFFAOYSA-N
XLogP1.68
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.68
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'}

Analyze 4-fluoro-3-(isocyanatomethyl)-5-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
2-(isocyanatomethyl)-5-methylsulfanylphenol
CID 117285414
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
3-[(cyclopropylamino)methyl]-4-fluoro-5-methylphenol
CID 58005743
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(isocyanatomethyl)-5-methylphenol?
The IUPAC name of 4-fluoro-3-(isocyanatomethyl)-5-methylphenol (CID 117278549) is 4-fluoro-3-(isocyanatomethyl)-5-methylphenol.
What is the SMILES notation for 4-fluoro-3-(isocyanatomethyl)-5-methylphenol?
The canonical SMILES for 4-fluoro-3-(isocyanatomethyl)-5-methylphenol is Cc1cc(O)cc(CN=C=O)c1F.
What is the InChIKey of 4-fluoro-3-(isocyanatomethyl)-5-methylphenol?
The InChIKey is HEXAREYZXHFBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-6-2-8(13)3-7(9(6)10)4-11-5-12/h2-3,13H,4H2,1H3.
What are the key properties of 4-fluoro-3-(isocyanatomethyl)-5-methylphenol?
4-fluoro-3-(isocyanatomethyl)-5-methylphenol has a molecular weight of 181.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(isocyanatomethyl)-5-methylphenol is sourced from PubChem (CID 117278549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).