1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane

C10H11F6NO — CID 175204752

IUPAC1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(C(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H11F6NO/c11-8(9(12,13)10(14,15)16)6-1-3-7(4-2-6)17-5-18/h6-8H,1-4H2
InChIKeyBFCVHSNGNALSPW-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.42
Rot. Bonds3

About 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane

1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane (PubChem CID 175204752) has the molecular formula C10H11F6NO and a molecular weight of 275.19 g/mol. Its IUPAC name is 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane
PubChem CID175204752
Molecular FormulaC10H11F6NO
Molecular Weight275.19 g/mol
Exact Mass275.07
IUPAC Name1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(C(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H11F6NO/c11-8(9(12,13)10(14,15)16)6-1-3-7(4-2-6)17-5-18/h6-8H,1-4H2
InChIKeyBFCVHSNGNALSPW-UHFFFAOYSA-N
XLogP3.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.42
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane?
The IUPAC name of 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane (CID 175204752) is 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane.
What is the SMILES notation for 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane?
The canonical SMILES for 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane is O=C=NC1CCC(C(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane?
The InChIKey is BFCVHSNGNALSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F6NO/c11-8(9(12,13)10(14,15)16)6-1-3-7(4-2-6)17-5-18/h6-8H,1-4H2.
What are the key properties of 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane?
1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane has a molecular weight of 275.19 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,3-hexafluoropropyl)-4-isocyanatocyclohexane is sourced from PubChem (CID 175204752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).