1-isocyanato-3-(trifluoromethyl)cyclohexane

C8H10F3NO — CID 21297423

IUPAC1-isocyanato-3-(trifluoromethyl)cyclohexane
SMILESO=C=NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h6-7H,1-4H2
InChIKeyKLYUFBVXJQKYMC-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.44
Rot. Bonds1

About 1-isocyanato-3-(trifluoromethyl)cyclohexane

1-isocyanato-3-(trifluoromethyl)cyclohexane (PubChem CID 21297423) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 1-isocyanato-3-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-3-(trifluoromethyl)cyclohexane
PubChem CID21297423
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name1-isocyanato-3-(trifluoromethyl)cyclohexane
SMILESO=C=NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h6-7H,1-4H2
InChIKeyKLYUFBVXJQKYMC-UHFFFAOYSA-N
XLogP2.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.44
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-isocyanato-3-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-isocyanato-3-(trifluoromethyl)cyclohexane (CID 21297423) is 1-isocyanato-3-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-isocyanato-3-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-isocyanato-3-(trifluoromethyl)cyclohexane is O=C=NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-isocyanato-3-(trifluoromethyl)cyclohexane?
The InChIKey is KLYUFBVXJQKYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h6-7H,1-4H2.
What are the key properties of 1-isocyanato-3-(trifluoromethyl)cyclohexane?
1-isocyanato-3-(trifluoromethyl)cyclohexane has a molecular weight of 193.17 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 21297423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).