1,1-difluoro-3-isocyanatocyclohexane

C7H9F2NO — CID 84764311

IUPAC1,1-difluoro-3-isocyanatocyclohexane
SMILESO=C=NC1CCCC(F)(F)C1
InChIInChI=1S/C7H9F2NO/c8-7(9)3-1-2-6(4-7)10-5-11/h6H,1-4H2
InChIKeyZMQKKRRVAIRYRR-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.90
Rot. Bonds1

About 1,1-difluoro-3-isocyanatocyclohexane

1,1-difluoro-3-isocyanatocyclohexane (PubChem CID 84764311) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1,1-difluoro-3-isocyanatocyclohexane.

Molecular Properties

Compound Name1,1-difluoro-3-isocyanatocyclohexane
PubChem CID84764311
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1,1-difluoro-3-isocyanatocyclohexane
SMILESO=C=NC1CCCC(F)(F)C1
InChIInChI=1S/C7H9F2NO/c8-7(9)3-1-2-6(4-7)10-5-11/h6H,1-4H2
InChIKeyZMQKKRRVAIRYRR-UHFFFAOYSA-N
XLogP1.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.90
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-difluoro-3-isocyanatocyclohexane?
The IUPAC name of 1,1-difluoro-3-isocyanatocyclohexane (CID 84764311) is 1,1-difluoro-3-isocyanatocyclohexane.
What is the SMILES notation for 1,1-difluoro-3-isocyanatocyclohexane?
The canonical SMILES for 1,1-difluoro-3-isocyanatocyclohexane is O=C=NC1CCCC(F)(F)C1.
What is the InChIKey of 1,1-difluoro-3-isocyanatocyclohexane?
The InChIKey is ZMQKKRRVAIRYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c8-7(9)3-1-2-6(4-7)10-5-11/h6H,1-4H2.
What are the key properties of 1,1-difluoro-3-isocyanatocyclohexane?
1,1-difluoro-3-isocyanatocyclohexane has a molecular weight of 161.15 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-isocyanatocyclohexane is sourced from PubChem (CID 84764311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).