1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene

C11H12FNO2 — CID 95440368

IUPAC1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
SMILESCCOc1ccc(CCN=C=O)cc1F
InChIInChI=1S/C11H12FNO2/c1-2-15-11-4-3-9(7-10(11)12)5-6-13-8-14/h3-4,7H,2,5-6H2,1H3
InChIKeyJJJXGYPVQOCDQJ-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.10
Rot. Bonds5

About 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene

1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene (PubChem CID 95440368) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
PubChem CID95440368
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
SMILESCCOc1ccc(CCN=C=O)cc1F
InChIInChI=1S/C11H12FNO2/c1-2-15-11-4-3-9(7-10(11)12)5-6-13-8-14/h3-4,7H,2,5-6H2,1H3
InChIKeyJJJXGYPVQOCDQJ-UHFFFAOYSA-N
XLogP2.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.10
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'}

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Related Compounds

2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
CID 166666897
4-(3-bromopropyl)-1-ethoxy-2-fluorobenzene
CID 118847164
1-(4-ethoxy-3-fluorophenyl)pentan-3-amine
CID 112513194
5-(4-ethoxy-3-fluorophenyl)pentan-2-amine
CID 116925039
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115137706
2-amino-5-(4-ethoxy-3-fluorophenyl)pentanoic acid
CID 115005524
2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]ethanol
CID 98014591
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115215056

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene?
The IUPAC name of 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene (CID 95440368) is 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene?
The canonical SMILES for 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene is CCOc1ccc(CCN=C=O)cc1F.
What is the InChIKey of 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene?
The InChIKey is JJJXGYPVQOCDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-2-15-11-4-3-9(7-10(11)12)5-6-13-8-14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene?
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene has a molecular weight of 209.22 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 95440368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).