1,1-difluoro-4-isocyanatocyclohexane

C7H9F2NO — CID 59496539

IUPAC1,1-difluoro-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(F)(F)CC1
InChIInChI=1S/C7H9F2NO/c8-7(9)3-1-6(2-4-7)10-5-11/h6H,1-4H2
InChIKeyDMMOKMVFVOULFR-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.90
Rot. Bonds1

About 1,1-difluoro-4-isocyanatocyclohexane

1,1-difluoro-4-isocyanatocyclohexane (PubChem CID 59496539) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1,1-difluoro-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1,1-difluoro-4-isocyanatocyclohexane
PubChem CID59496539
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1,1-difluoro-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(F)(F)CC1
InChIInChI=1S/C7H9F2NO/c8-7(9)3-1-6(2-4-7)10-5-11/h6H,1-4H2
InChIKeyDMMOKMVFVOULFR-UHFFFAOYSA-N
XLogP1.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.90
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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Related Compounds

Cyclohexyl isocyanate
CID 18502
1-Fluoro-4-isocyanatocyclohexane
CID 21540867
1,1,1,2,2,3,3,4,4-Nonafluoro-5-isocyanatohexane
CID 139987788
2,4-Difluoro-1-isocyanatocyclohexane
CID 44227851
1,4-Difluoro-2-isocyanatocyclohexane
CID 44558742
1-Fluoro-3-isocyanatocyclohexane
CID 44558744
1,3-Difluoro-2-isocyanatocyclohexane
CID 44558746
1-Fluoro-2-isocyanatocyclohexane
CID 44558747
1,1-Difluoro-3-isocyanatocyclohexane
CID 84764311
1,1-Difluoro-2-isocyanatocyclohexane
CID 84764312
1,1,1-Trifluoro-6-isocyanatohexane
CID 153956276
1-Deuterio-4-isocyanatocyclohexane
CID 57107529

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-isocyanatocyclohexane?
The IUPAC name of 1,1-difluoro-4-isocyanatocyclohexane (CID 59496539) is 1,1-difluoro-4-isocyanatocyclohexane.
What is the SMILES notation for 1,1-difluoro-4-isocyanatocyclohexane?
The canonical SMILES for 1,1-difluoro-4-isocyanatocyclohexane is O=C=NC1CCC(F)(F)CC1.
What is the InChIKey of 1,1-difluoro-4-isocyanatocyclohexane?
The InChIKey is DMMOKMVFVOULFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c8-7(9)3-1-6(2-4-7)10-5-11/h6H,1-4H2.
What are the key properties of 1,1-difluoro-4-isocyanatocyclohexane?
1,1-difluoro-4-isocyanatocyclohexane has a molecular weight of 161.15 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-isocyanatocyclohexane is sourced from PubChem (CID 59496539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).