1,1-difluoro-4-(isocyanomethyl)cyclohexane

C8H11F2N — CID 84764098

IUPAC1,1-difluoro-4-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCC(F)(F)CC1
InChIInChI=1S/C8H11F2N/c1-11-6-7-2-4-8(9,10)5-3-7/h7H,2-6H2
InChIKeyLQYRQYQCARASRT-UHFFFAOYSA-N
MW159.18 g/mol
LogP2.73
Rot. Bonds1

About 1,1-difluoro-4-(isocyanomethyl)cyclohexane

1,1-difluoro-4-(isocyanomethyl)cyclohexane (PubChem CID 84764098) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 1,1-difluoro-4-(isocyanomethyl)cyclohexane.

Molecular Properties

Compound Name1,1-difluoro-4-(isocyanomethyl)cyclohexane
PubChem CID84764098
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1,1-difluoro-4-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCC(F)(F)CC1
InChIInChI=1S/C8H11F2N/c1-11-6-7-2-4-8(9,10)5-3-7/h7H,2-6H2
InChIKeyLQYRQYQCARASRT-UHFFFAOYSA-N
XLogP2.73
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-(isocyanomethyl)cyclohexane?
The IUPAC name of 1,1-difluoro-4-(isocyanomethyl)cyclohexane (CID 84764098) is 1,1-difluoro-4-(isocyanomethyl)cyclohexane.
What is the SMILES notation for 1,1-difluoro-4-(isocyanomethyl)cyclohexane?
The canonical SMILES for 1,1-difluoro-4-(isocyanomethyl)cyclohexane is [C-]#[N+]CC1CCC(F)(F)CC1.
What is the InChIKey of 1,1-difluoro-4-(isocyanomethyl)cyclohexane?
The InChIKey is LQYRQYQCARASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c1-11-6-7-2-4-8(9,10)5-3-7/h7H,2-6H2.
What are the key properties of 1,1-difluoro-4-(isocyanomethyl)cyclohexane?
1,1-difluoro-4-(isocyanomethyl)cyclohexane has a molecular weight of 159.18 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(isocyanomethyl)cyclohexane is sourced from PubChem (CID 84764098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).