1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene

C10H10FNO2 — CID 105448741

IUPAC1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene
SMILESCOC(CN=C=O)c1ccccc1F
InChIInChI=1S/C10H10FNO2/c1-14-10(6-12-7-13)8-4-2-3-5-9(8)11/h2-5,10H,6H2,1H3
InChIKeyNKRBUJNAZBPYGL-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.85
Rot. Bonds4

About 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene

1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene (PubChem CID 105448741) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene
PubChem CID105448741
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene
SMILESCOC(CN=C=O)c1ccccc1F
InChIInChI=1S/C10H10FNO2/c1-14-10(6-12-7-13)8-4-2-3-5-9(8)11/h2-5,10H,6H2,1H3
InChIKeyNKRBUJNAZBPYGL-UHFFFAOYSA-N
XLogP1.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene 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

Phenethylamine, beta-methoxy-, hydrochloride
CID 3046412
2-Methoxy-N,N-dimethyl-2-phenylethan-1-amine
CID 23180
2-Methoxy-2-phenylethan-1-amine
CID 409782
Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
1-[2-(3-Fluorophenyl)-2-methoxyethyl]-1-methylhydrazine
CID 46929845
1-[2-(4-Fluorophenyl)-2-methoxyethyl]-1-methylhydrazine
CID 46929846
1-(4-Fluorophenyl)-1-methoxypropan-2-amine--hydrogen chloride (1/1)
CID 3046421
2-(4-Fluorophenyl)-2-methoxyethan-1-amine--hydrogen chloride (1/1)
CID 3046413
[(2S)-2-methoxy-2-phenylethyl]-trimethylazanium
CID 15612897
Phenethylamine, beta-ethoxy-N,N-diethyl-
CID 99785
N-(2-Methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
((3-Isocyanatopropoxy)methyl)benzene
CID 115018505

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene?
The IUPAC name of 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene (CID 105448741) is 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene?
The canonical SMILES for 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene is COC(CN=C=O)c1ccccc1F.
What is the InChIKey of 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene?
The InChIKey is NKRBUJNAZBPYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-14-10(6-12-7-13)8-4-2-3-5-9(8)11/h2-5,10H,6H2,1H3.
What are the key properties of 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene?
1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene has a molecular weight of 195.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-isocyanato-1-methoxyethyl)benzene is sourced from PubChem (CID 105448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).