1-(1-fluoroethyl)-2-isocyanatocyclopentane

C8H12FNO — CID 84763851

IUPAC1-(1-fluoroethyl)-2-isocyanatocyclopentane
SMILESCC(F)C1CCCC1N=C=O
InChIInChI=1S/C8H12FNO/c1-6(9)7-3-2-4-8(7)10-5-11/h6-8H,2-4H2,1H3
InChIKeyMAKMWUSUBJHWMH-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.85
Rot. Bonds2

About 1-(1-fluoroethyl)-2-isocyanatocyclopentane

1-(1-fluoroethyl)-2-isocyanatocyclopentane (PubChem CID 84763851) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-2-isocyanatocyclopentane.

Molecular Properties

Compound Name1-(1-fluoroethyl)-2-isocyanatocyclopentane
PubChem CID84763851
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name1-(1-fluoroethyl)-2-isocyanatocyclopentane
SMILESCC(F)C1CCCC1N=C=O
InChIInChI=1S/C8H12FNO/c1-6(9)7-3-2-4-8(7)10-5-11/h6-8H,2-4H2,1H3
InChIKeyMAKMWUSUBJHWMH-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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-(1-fluoroethyl)-2-isocyanatocyclopentane?
The IUPAC name of 1-(1-fluoroethyl)-2-isocyanatocyclopentane (CID 84763851) is 1-(1-fluoroethyl)-2-isocyanatocyclopentane.
What is the SMILES notation for 1-(1-fluoroethyl)-2-isocyanatocyclopentane?
The canonical SMILES for 1-(1-fluoroethyl)-2-isocyanatocyclopentane is CC(F)C1CCCC1N=C=O.
What is the InChIKey of 1-(1-fluoroethyl)-2-isocyanatocyclopentane?
The InChIKey is MAKMWUSUBJHWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-6(9)7-3-2-4-8(7)10-5-11/h6-8H,2-4H2,1H3.
What are the key properties of 1-(1-fluoroethyl)-2-isocyanatocyclopentane?
1-(1-fluoroethyl)-2-isocyanatocyclopentane has a molecular weight of 157.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-2-isocyanatocyclopentane is sourced from PubChem (CID 84763851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).