3-[fluoro(isocyanato)methyl]-2-methoxyphenol

C9H8FNO3 — CID 105450420

IUPAC3-[fluoro(isocyanato)methyl]-2-methoxyphenol
SMILESCOc1c(O)cccc1C(F)N=C=O
InChIInChI=1S/C9H8FNO3/c1-14-8-6(9(10)11-5-12)3-2-4-7(8)13/h2-4,9,13H,1H3
InChIKeyQZXIRRPJCPNNMC-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.70
Rot. Bonds3

About 3-[fluoro(isocyanato)methyl]-2-methoxyphenol

3-[fluoro(isocyanato)methyl]-2-methoxyphenol (PubChem CID 105450420) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-[fluoro(isocyanato)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name3-[fluoro(isocyanato)methyl]-2-methoxyphenol
PubChem CID105450420
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name3-[fluoro(isocyanato)methyl]-2-methoxyphenol
SMILESCOc1c(O)cccc1C(F)N=C=O
InChIInChI=1S/C9H8FNO3/c1-14-8-6(9(10)11-5-12)3-2-4-7(8)13/h2-4,9,13H,1H3
InChIKeyQZXIRRPJCPNNMC-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene
CID 105484563
2-(3-hydroxy-2-methoxyphenyl)propane-1,1,1-triol
CID 172561834
ethyl 2-fluoro-2-(3-hydroxy-2-methoxyphenyl)acetate
CID 105485266
3-[(1S,2R)-1-amino-2-hydroxypropyl]-2-methoxyphenol
CID 130664696
1-ethoxy-2-[fluoro(isocyanato)methyl]benzene
CID 105448734
1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
CID 105477342
3-isocyanato-2-methoxy-4-methylphenol
CID 88681062
4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene
CID 105464731
2-methoxy-3-[(2-methylphenyl)-sulfanylmethyl]phenol
CID 173122921
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(isocyanato)methyl]-2-methoxyphenol?
The IUPAC name of 3-[fluoro(isocyanato)methyl]-2-methoxyphenol (CID 105450420) is 3-[fluoro(isocyanato)methyl]-2-methoxyphenol.
What is the SMILES notation for 3-[fluoro(isocyanato)methyl]-2-methoxyphenol?
The canonical SMILES for 3-[fluoro(isocyanato)methyl]-2-methoxyphenol is COc1c(O)cccc1C(F)N=C=O.
What is the InChIKey of 3-[fluoro(isocyanato)methyl]-2-methoxyphenol?
The InChIKey is QZXIRRPJCPNNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-14-8-6(9(10)11-5-12)3-2-4-7(8)13/h2-4,9,13H,1H3.
What are the key properties of 3-[fluoro(isocyanato)methyl]-2-methoxyphenol?
3-[fluoro(isocyanato)methyl]-2-methoxyphenol has a molecular weight of 197.16 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(isocyanato)methyl]-2-methoxyphenol is sourced from PubChem (CID 105450420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).