1-(difluoromethyl)-4-isocyanatocyclohexane

C8H11F2NO — CID 84732060

IUPAC1-(difluoromethyl)-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(C(F)F)CC1
InChIInChI=1S/C8H11F2NO/c9-8(10)6-1-3-7(4-2-6)11-5-12/h6-8H,1-4H2
InChIKeyISIPBTHVLVBDEJ-UHFFFAOYSA-N
MW175.18 g/mol
LogP2.15
Rot. Bonds2

About 1-(difluoromethyl)-4-isocyanatocyclohexane

1-(difluoromethyl)-4-isocyanatocyclohexane (PubChem CID 84732060) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-4-isocyanatocyclohexane
PubChem CID84732060
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name1-(difluoromethyl)-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(C(F)F)CC1
InChIInChI=1S/C8H11F2NO/c9-8(10)6-1-3-7(4-2-6)11-5-12/h6-8H,1-4H2
InChIKeyISIPBTHVLVBDEJ-UHFFFAOYSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.15
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-(difluoromethyl)-4-isocyanatocyclohexane?
The IUPAC name of 1-(difluoromethyl)-4-isocyanatocyclohexane (CID 84732060) is 1-(difluoromethyl)-4-isocyanatocyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-4-isocyanatocyclohexane?
The canonical SMILES for 1-(difluoromethyl)-4-isocyanatocyclohexane is O=C=NC1CCC(C(F)F)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-isocyanatocyclohexane?
The InChIKey is ISIPBTHVLVBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c9-8(10)6-1-3-7(4-2-6)11-5-12/h6-8H,1-4H2.
What are the key properties of 1-(difluoromethyl)-4-isocyanatocyclohexane?
1-(difluoromethyl)-4-isocyanatocyclohexane has a molecular weight of 175.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-isocyanatocyclohexane is sourced from PubChem (CID 84732060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).