1-fluoro-2-(isocyanomethyl)cyclohexane

C8H12FN — CID 84762665

IUPAC1-fluoro-2-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1F
InChIInChI=1S/C8H12FN/c1-10-6-7-4-2-3-5-8(7)9/h7-8H,2-6H2
InChIKeyUBZNSUDPCCSMBJ-UHFFFAOYSA-N
MW141.19 g/mol
LogP2.43
Rot. Bonds1

About 1-fluoro-2-(isocyanomethyl)cyclohexane

1-fluoro-2-(isocyanomethyl)cyclohexane (PubChem CID 84762665) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-fluoro-2-(isocyanomethyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-2-(isocyanomethyl)cyclohexane
PubChem CID84762665
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name1-fluoro-2-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1F
InChIInChI=1S/C8H12FN/c1-10-6-7-4-2-3-5-8(7)9/h7-8H,2-6H2
InChIKeyUBZNSUDPCCSMBJ-UHFFFAOYSA-N
XLogP2.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.43
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-fluoro-2-(isocyanomethyl)cyclohexane?
The IUPAC name of 1-fluoro-2-(isocyanomethyl)cyclohexane (CID 84762665) is 1-fluoro-2-(isocyanomethyl)cyclohexane.
What is the SMILES notation for 1-fluoro-2-(isocyanomethyl)cyclohexane?
The canonical SMILES for 1-fluoro-2-(isocyanomethyl)cyclohexane is [C-]#[N+]CC1CCCCC1F.
What is the InChIKey of 1-fluoro-2-(isocyanomethyl)cyclohexane?
The InChIKey is UBZNSUDPCCSMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-10-6-7-4-2-3-5-8(7)9/h7-8H,2-6H2.
What are the key properties of 1-fluoro-2-(isocyanomethyl)cyclohexane?
1-fluoro-2-(isocyanomethyl)cyclohexane has a molecular weight of 141.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(isocyanomethyl)cyclohexane is sourced from PubChem (CID 84762665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).