1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane

C10H15F2NO — CID 84777151

IUPAC1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
SMILESCC(F)(F)C1CCCC1CCN=C=O
InChIInChI=1S/C10H15F2NO/c1-10(11,12)9-4-2-3-8(9)5-6-13-7-14/h8-9H,2-6H2,1H3
InChIKeyLRUAQWGJYPQGQZ-UHFFFAOYSA-N
MW203.23 g/mol
LogP2.78
Rot. Bonds4

About 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane

1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane (PubChem CID 84777151) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
PubChem CID84777151
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
SMILESCC(F)(F)C1CCCC1CCN=C=O
InChIInChI=1S/C10H15F2NO/c1-10(11,12)9-4-2-3-8(9)5-6-13-7-14/h8-9H,2-6H2,1H3
InChIKeyLRUAQWGJYPQGQZ-UHFFFAOYSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 52.78
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-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane?
The IUPAC name of 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane (CID 84777151) is 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane?
The canonical SMILES for 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane is CC(F)(F)C1CCCC1CCN=C=O.
What is the InChIKey of 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane?
The InChIKey is LRUAQWGJYPQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-10(11,12)9-4-2-3-8(9)5-6-13-7-14/h8-9H,2-6H2,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane?
1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane has a molecular weight of 203.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane is sourced from PubChem (CID 84777151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).