1,3-difluoro-2-isocyanatocyclohexane

C7H9F2NO — CID 44558746

IUPAC1,3-difluoro-2-isocyanatocyclohexane
SMILESO=C=NC1C(F)CCCC1F
InChIInChI=1S/C7H9F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h5-7H,1-3H2
InChIKeyKACKJMNUKAFLKK-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.55
Rot. Bonds1

About 1,3-difluoro-2-isocyanatocyclohexane

1,3-difluoro-2-isocyanatocyclohexane (PubChem CID 44558746) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1,3-difluoro-2-isocyanatocyclohexane.

Molecular Properties

Compound Name1,3-difluoro-2-isocyanatocyclohexane
PubChem CID44558746
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1,3-difluoro-2-isocyanatocyclohexane
SMILESO=C=NC1C(F)CCCC1F
InChIInChI=1S/C7H9F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h5-7H,1-3H2
InChIKeyKACKJMNUKAFLKK-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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 1,3-difluoro-2-isocyanatocyclohexane?
The IUPAC name of 1,3-difluoro-2-isocyanatocyclohexane (CID 44558746) is 1,3-difluoro-2-isocyanatocyclohexane.
What is the SMILES notation for 1,3-difluoro-2-isocyanatocyclohexane?
The canonical SMILES for 1,3-difluoro-2-isocyanatocyclohexane is O=C=NC1C(F)CCCC1F.
What is the InChIKey of 1,3-difluoro-2-isocyanatocyclohexane?
The InChIKey is KACKJMNUKAFLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h5-7H,1-3H2.
What are the key properties of 1,3-difluoro-2-isocyanatocyclohexane?
1,3-difluoro-2-isocyanatocyclohexane has a molecular weight of 161.15 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isocyanatocyclohexane is sourced from PubChem (CID 44558746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).