1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane

C9H13F2NO2 — CID 84778194

IUPAC1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCCC(OC(F)F)C1
InChIInChI=1S/C9H13F2NO2/c10-9(11)14-8-3-1-2-7(4-8)5-12-6-13/h7-9H,1-5H2
InChIKeyUPYYRJCBKIPKQH-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.12
Rot. Bonds4

About 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane

1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane (PubChem CID 84778194) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane
PubChem CID84778194
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCCC(OC(F)F)C1
InChIInChI=1S/C9H13F2NO2/c10-9(11)14-8-3-1-2-7(4-8)5-12-6-13/h7-9H,1-5H2
InChIKeyUPYYRJCBKIPKQH-UHFFFAOYSA-N
XLogP2.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane?
The IUPAC name of 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane (CID 84778194) is 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane is O=C=NCC1CCCC(OC(F)F)C1.
What is the InChIKey of 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane?
The InChIKey is UPYYRJCBKIPKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c10-9(11)14-8-3-1-2-7(4-8)5-12-6-13/h7-9H,1-5H2.
What are the key properties of 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane?
1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane has a molecular weight of 205.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-3-(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 84778194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).