1-(1,1-difluoroethyl)-3-isocyanatocyclohexane

C9H13F2NO — CID 84770972

IUPAC1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
SMILESCC(F)(F)C1CCCC(N=C=O)C1
InChIInChI=1S/C9H13F2NO/c1-9(10,11)7-3-2-4-8(5-7)12-6-13/h7-8H,2-5H2,1H3
InChIKeyMGUSAJOJNGBLSN-UHFFFAOYSA-N
MW189.20 g/mol
LogP2.54
Rot. Bonds2

About 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane

1-(1,1-difluoroethyl)-3-isocyanatocyclohexane (PubChem CID 84770972) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
PubChem CID84770972
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
SMILESCC(F)(F)C1CCCC(N=C=O)C1
InChIInChI=1S/C9H13F2NO/c1-9(10,11)7-3-2-4-8(5-7)12-6-13/h7-8H,2-5H2,1H3
InChIKeyMGUSAJOJNGBLSN-UHFFFAOYSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.54
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)-3-isocyanatocyclohexane?
The IUPAC name of 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane (CID 84770972) is 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane is CC(F)(F)C1CCCC(N=C=O)C1.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane?
The InChIKey is MGUSAJOJNGBLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-9(10,11)7-3-2-4-8(5-7)12-6-13/h7-8H,2-5H2,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane?
1-(1,1-difluoroethyl)-3-isocyanatocyclohexane has a molecular weight of 189.20 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-3-isocyanatocyclohexane is sourced from PubChem (CID 84770972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).