2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol

C9H8FNO3 — CID 117286578

IUPAC2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
SMILESCOc1cc(CN=C=O)cc(F)c1O
InChIInChI=1S/C9H8FNO3/c1-14-8-3-6(4-11-5-12)2-7(10)9(8)13/h2-3,13H,4H2,1H3
InChIKeyCTXKHNIHKBVLEW-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.38
Rot. Bonds3

About 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol

2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol (PubChem CID 117286578) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol.

Molecular Properties

Compound Name2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
PubChem CID117286578
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
SMILESCOc1cc(CN=C=O)cc(F)c1O
InChIInChI=1S/C9H8FNO3/c1-14-8-3-6(4-11-5-12)2-7(10)9(8)13/h2-3,13H,4H2,1H3
InChIKeyCTXKHNIHKBVLEW-UHFFFAOYSA-N
XLogP1.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol 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

3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene
CID 117385523
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
CID 22507326
4-[(1-aminocyclopropyl)methyl]-2-fluoro-6-methoxyphenol
CID 117301384
2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
CID 166666897
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
CID 67960854
4-(2-aminobutyl)-2-fluoro-6-methoxyphenol;hydrochloride
CID 170889186
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol?
The IUPAC name of 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol (CID 117286578) is 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol.
What is the SMILES notation for 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol?
The canonical SMILES for 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol is COc1cc(CN=C=O)cc(F)c1O.
What is the InChIKey of 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol?
The InChIKey is CTXKHNIHKBVLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-14-8-3-6(4-11-5-12)2-7(10)9(8)13/h2-3,13H,4H2,1H3.
What are the key properties of 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol?
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol has a molecular weight of 197.16 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol is sourced from PubChem (CID 117286578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).