4,4-difluorocyclohexane-1-carbonyl isocyanate

C8H9F2NO2 — CID 103512948

IUPAC4,4-difluorocyclohexane-1-carbonyl isocyanate
SMILESO=C=NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C8H9F2NO2/c9-8(10)3-1-6(2-4-8)7(13)11-5-12/h6H,1-4H2
InChIKeyFTWFWEDJTIHDSQ-UHFFFAOYSA-N
MW189.16 g/mol
LogP1.67
Rot. Bonds1

About 4,4-difluorocyclohexane-1-carbonyl isocyanate

4,4-difluorocyclohexane-1-carbonyl isocyanate (PubChem CID 103512948) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carbonyl isocyanate.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carbonyl isocyanate
PubChem CID103512948
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name4,4-difluorocyclohexane-1-carbonyl isocyanate
SMILESO=C=NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C8H9F2NO2/c9-8(10)3-1-6(2-4-8)7(13)11-5-12/h6H,1-4H2
InChIKeyFTWFWEDJTIHDSQ-UHFFFAOYSA-N
XLogP1.67
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.67
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 4,4-difluorocyclohexane-1-carbonyl isocyanate?
The IUPAC name of 4,4-difluorocyclohexane-1-carbonyl isocyanate (CID 103512948) is 4,4-difluorocyclohexane-1-carbonyl isocyanate.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carbonyl isocyanate?
The canonical SMILES for 4,4-difluorocyclohexane-1-carbonyl isocyanate is O=C=NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carbonyl isocyanate?
The InChIKey is FTWFWEDJTIHDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c9-8(10)3-1-6(2-4-8)7(13)11-5-12/h6H,1-4H2.
What are the key properties of 4,4-difluorocyclohexane-1-carbonyl isocyanate?
4,4-difluorocyclohexane-1-carbonyl isocyanate has a molecular weight of 189.16 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carbonyl isocyanate is sourced from PubChem (CID 103512948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).