1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene

C19H18FNO2 — CID 117496223

IUPAC1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene
SMILESCc1cc(C2(N=C=O)CCC2)cc(F)c1OCc1ccccc1
InChIInChI=1S/C19H18FNO2/c1-14-10-16(19(21-13-22)8-5-9-19)11-17(20)18(14)23-12-15-6-3-2-4-7-15/h2-4,6-7,10-11H,5,8-9,12H2,1H3
InChIKeyQJQYWJPKGHXJEB-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.43
Rot. Bonds5

About 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene

1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene (PubChem CID 117496223) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene
PubChem CID117496223
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene
SMILESCc1cc(C2(N=C=O)CCC2)cc(F)c1OCc1ccccc1
InChIInChI=1S/C19H18FNO2/c1-14-10-16(19(21-13-22)8-5-9-19)11-17(20)18(14)23-12-15-6-3-2-4-7-15/h2-4,6-7,10-11H,5,8-9,12H2,1H3
InChIKeyQJQYWJPKGHXJEB-UHFFFAOYSA-N
XLogP4.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.43
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 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene?
The IUPAC name of 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene (CID 117496223) is 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene.
What is the SMILES notation for 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene?
The canonical SMILES for 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene is Cc1cc(C2(N=C=O)CCC2)cc(F)c1OCc1ccccc1.
What is the InChIKey of 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene?
The InChIKey is QJQYWJPKGHXJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-14-10-16(19(21-13-22)8-5-9-19)11-17(20)18(14)23-12-15-6-3-2-4-7-15/h2-4,6-7,10-11H,5,8-9,12H2,1H3.
What are the key properties of 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene?
1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene has a molecular weight of 311.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene is sourced from PubChem (CID 117496223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).