1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane

C9H14FNO — CID 84766009

IUPAC1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane
SMILESCC(C)(F)C1CCCC1N=C=O
InChIInChI=1S/C9H14FNO/c1-9(2,10)7-4-3-5-8(7)11-6-12/h7-8H,3-5H2,1-2H3
InChIKeyFOTKHBHLBFFDJW-UHFFFAOYSA-N
MW171.21 g/mol
LogP2.24
Rot. Bonds2

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

1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane (PubChem CID 84766009) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane.

Molecular Properties

Compound Name1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane
PubChem CID84766009
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane
SMILESCC(C)(F)C1CCCC1N=C=O
InChIInChI=1S/C9H14FNO/c1-9(2,10)7-4-3-5-8(7)11-6-12/h7-8H,3-5H2,1-2H3
InChIKeyFOTKHBHLBFFDJW-UHFFFAOYSA-N
XLogP2.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 52.24
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)-2-isocyanatocyclopentane?
The IUPAC name of 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane (CID 84766009) is 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane.
What is the SMILES notation for 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane?
The canonical SMILES for 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane is CC(C)(F)C1CCCC1N=C=O.
What is the InChIKey of 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane?
The InChIKey is FOTKHBHLBFFDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c1-9(2,10)7-4-3-5-8(7)11-6-12/h7-8H,3-5H2,1-2H3.
What are the key properties of 1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane?
1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane has a molecular weight of 171.21 g/mol, XLogP of 2.24, 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)-2-isocyanatocyclopentane is sourced from PubChem (CID 84766009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).