1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane

C8H12FNO — CID 84763846

IUPAC1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane
SMILESCC(C)(F)C1(N=C=O)CCC1
InChIInChI=1S/C8H12FNO/c1-7(2,9)8(10-6-11)4-3-5-8/h3-5H2,1-2H3
InChIKeyQWVKADHAQKNULG-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.99
Rot. Bonds2

About 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane

1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane (PubChem CID 84763846) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane.

Molecular Properties

Compound Name1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane
PubChem CID84763846
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane
SMILESCC(C)(F)C1(N=C=O)CCC1
InChIInChI=1S/C8H12FNO/c1-7(2,9)8(10-6-11)4-3-5-8/h3-5H2,1-2H3
InChIKeyQWVKADHAQKNULG-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.99
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-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane?
The IUPAC name of 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane (CID 84763846) is 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane.
What is the SMILES notation for 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane?
The canonical SMILES for 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane is CC(C)(F)C1(N=C=O)CCC1.
What is the InChIKey of 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane?
The InChIKey is QWVKADHAQKNULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-7(2,9)8(10-6-11)4-3-5-8/h3-5H2,1-2H3.
What are the key properties of 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane?
1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane has a molecular weight of 157.19 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane is sourced from PubChem (CID 84763846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).