1-fluoro-2-(1-isocyanatocyclobutyl)benzene

C11H10FNO — CID 83412515

IUPAC1-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccccc2F)CCC1
InChIInChI=1S/C11H10FNO/c12-10-5-2-1-4-9(10)11(13-8-14)6-3-7-11/h1-2,4-5H,3,6-7H2
InChIKeyYHKYQZZTTAGBFM-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.54
Rot. Bonds2

About 1-fluoro-2-(1-isocyanatocyclobutyl)benzene

1-fluoro-2-(1-isocyanatocyclobutyl)benzene (PubChem CID 83412515) has the molecular formula C11H10FNO and a molecular weight of 191.21 g/mol. Its IUPAC name is 1-fluoro-2-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(1-isocyanatocyclobutyl)benzene
PubChem CID83412515
Molecular FormulaC11H10FNO
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name1-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccccc2F)CCC1
InChIInChI=1S/C11H10FNO/c12-10-5-2-1-4-9(10)11(13-8-14)6-3-7-11/h1-2,4-5H,3,6-7H2
InChIKeyYHKYQZZTTAGBFM-UHFFFAOYSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-fluoro-2-(1-isocyanatocyclobutyl)benzene (CID 83412515) is 1-fluoro-2-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-fluoro-2-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccccc2F)CCC1.
What is the InChIKey of 1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The InChIKey is YHKYQZZTTAGBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c12-10-5-2-1-4-9(10)11(13-8-14)6-3-7-11/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
1-fluoro-2-(1-isocyanatocyclobutyl)benzene has a molecular weight of 191.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 83412515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).