2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate

C9H10F3NO2 — CID 103513003

IUPAC2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate
SMILESO=C=NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)7-4-2-1-3-6(7)8(15)13-5-14/h6-7H,1-4H2
InChIKeyIPVWZYKFPAZIQI-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.22
Rot. Bonds1

About 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate

2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate (PubChem CID 103513003) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate.

Molecular Properties

Compound Name2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate
PubChem CID103513003
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate
SMILESO=C=NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)7-4-2-1-3-6(7)8(15)13-5-14/h6-7H,1-4H2
InChIKeyIPVWZYKFPAZIQI-UHFFFAOYSA-N
XLogP2.22
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.22
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 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate?
The IUPAC name of 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate (CID 103513003) is 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate.
What is the SMILES notation for 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate?
The canonical SMILES for 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate is O=C=NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate?
The InChIKey is IPVWZYKFPAZIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-9(11,12)7-4-2-1-3-6(7)8(15)13-5-14/h6-7H,1-4H2.
What are the key properties of 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate?
2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate has a molecular weight of 221.18 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)cyclohexane-1-carbonyl isocyanate is sourced from PubChem (CID 103513003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).