3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol

C9H8FNO3 — CID 117286579

IUPAC3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
SMILESCOc1c(O)cc(CN=C=O)cc1F
InChIInChI=1S/C9H8FNO3/c1-14-9-7(10)2-6(3-8(9)13)4-11-5-12/h2-3,13H,4H2,1H3
InChIKeyXAKGTYRWGDMRSO-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.38
Rot. Bonds3

About 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol

3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol (PubChem CID 117286579) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol.

Molecular Properties

Compound Name3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
PubChem CID117286579
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
SMILESCOc1c(O)cc(CN=C=O)cc1F
InChIInChI=1S/C9H8FNO3/c1-14-9-7(10)2-6(3-8(9)13)4-11-5-12/h2-3,13H,4H2,1H3
InChIKeyXAKGTYRWGDMRSO-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'}

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Related Compounds

2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
5-ethyl-3-fluoro-2-methoxyphenol
CID 84653744
1-(3-fluoro-5-hydroxy-4-methoxyphenyl)propan-2-one
CID 117287591
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene
CID 117385523
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole
CID 117310745
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)phenol
CID 117353440

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol?
The IUPAC name of 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol (CID 117286579) is 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol.
What is the SMILES notation for 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol?
The canonical SMILES for 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol is COc1c(O)cc(CN=C=O)cc1F.
What is the InChIKey of 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol?
The InChIKey is XAKGTYRWGDMRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-14-9-7(10)2-6(3-8(9)13)4-11-5-12/h2-3,13H,4H2,1H3.
What are the key properties of 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol?
3-fluoro-5-(isocyanatomethyl)-2-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 3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol is sourced from PubChem (CID 117286579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).