1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane

C9H14FN — CID 84763629

IUPAC1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1CF
InChIInChI=1S/C9H14FN/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2
InChIKeyFEDRQJOXAWGXLN-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.68
Rot. Bonds2

About 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane

1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane (PubChem CID 84763629) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane.

Molecular Properties

Compound Name1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane
PubChem CID84763629
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1CF
InChIInChI=1S/C9H14FN/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2
InChIKeyFEDRQJOXAWGXLN-UHFFFAOYSA-N
XLogP2.68
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.68
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-(fluoromethyl)-2-(isocyanomethyl)cyclohexane?
The IUPAC name of 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane (CID 84763629) is 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane.
What is the SMILES notation for 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane?
The canonical SMILES for 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane is [C-]#[N+]CC1CCCCC1CF.
What is the InChIKey of 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane?
The InChIKey is FEDRQJOXAWGXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2.
What are the key properties of 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane?
1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane has a molecular weight of 155.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-2-(isocyanomethyl)cyclohexane is sourced from PubChem (CID 84763629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).