2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene

C14H10FNO2 — CID 169355024

IUPAC2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene
SMILESCOc1ccc(-c2cccc(N=C=O)c2)cc1F
InChIInChI=1S/C14H10FNO2/c1-18-14-6-5-11(8-13(14)15)10-3-2-4-12(7-10)16-9-17/h2-8H,1H3
InChIKeyBQGAAWHHEXRYAI-UHFFFAOYSA-N
MW243.24 g/mol
LogP3.47
Rot. Bonds3

About 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene

2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene (PubChem CID 169355024) has the molecular formula C14H10FNO2 and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene
PubChem CID169355024
Molecular FormulaC14H10FNO2
Molecular Weight243.24 g/mol
Exact Mass243.07
IUPAC Name2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene
SMILESCOc1ccc(-c2cccc(N=C=O)c2)cc1F
InChIInChI=1S/C14H10FNO2/c1-18-14-6-5-11(8-13(14)15)10-3-2-4-12(7-10)16-9-17/h2-8H,1H3
InChIKeyBQGAAWHHEXRYAI-UHFFFAOYSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene?
The IUPAC name of 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene (CID 169355024) is 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene.
What is the SMILES notation for 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene?
The canonical SMILES for 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene is COc1ccc(-c2cccc(N=C=O)c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene?
The InChIKey is BQGAAWHHEXRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO2/c1-18-14-6-5-11(8-13(14)15)10-3-2-4-12(7-10)16-9-17/h2-8H,1H3.
What are the key properties of 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene?
2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene has a molecular weight of 243.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene is sourced from PubChem (CID 169355024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).