1-(fluoromethyl)-4-isocyanocyclohexane

C8H12FN — CID 84762656

IUPAC1-(fluoromethyl)-4-isocyanocyclohexane
SMILES[C-]#[N+]C1CCC(CF)CC1
InChIInChI=1S/C8H12FN/c1-10-8-4-2-7(6-9)3-5-8/h7-8H,2-6H2
InChIKeyHSWDIDNKWOPQIL-UHFFFAOYSA-N
MW141.19 g/mol
LogP2.43
Rot. Bonds1

About 1-(fluoromethyl)-4-isocyanocyclohexane

1-(fluoromethyl)-4-isocyanocyclohexane (PubChem CID 84762656) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-(fluoromethyl)-4-isocyanocyclohexane.

Molecular Properties

Compound Name1-(fluoromethyl)-4-isocyanocyclohexane
PubChem CID84762656
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name1-(fluoromethyl)-4-isocyanocyclohexane
SMILES[C-]#[N+]C1CCC(CF)CC1
InChIInChI=1S/C8H12FN/c1-10-8-4-2-7(6-9)3-5-8/h7-8H,2-6H2
InChIKeyHSWDIDNKWOPQIL-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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Related Compounds

1-Isocyano-2-methylcyclohexane
CID 18711393
1-Fluoro-4-(isocyanomethyl)cyclohexane
CID 84762663
(2-Fluoro-1-isocyanoethyl)cyclopentane
CID 84762652
1-(Fluoromethyl)-3-isocyanocyclohexane
CID 84762657
1-(Fluoromethyl)-2-isocyanocyclohexane
CID 84762658
1-Fluoro-3-(isocyanomethyl)cyclohexane
CID 84762664
1-Fluoro-2-(isocyanomethyl)cyclohexane
CID 84762665
1-Fluoro-4-(2-isocyanoethyl)cyclohexane
CID 84763613
1-Fluoro-3-(2-isocyanoethyl)cyclohexane
CID 84763614
1-Fluoro-2-(2-isocyanoethyl)cyclohexane
CID 84763615
(2-Fluoro-1-isocyanoethyl)cyclohexane
CID 84763618
1-(1-Fluoroethyl)-4-isocyanocyclohexane
CID 84763622

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-4-isocyanocyclohexane?
The IUPAC name of 1-(fluoromethyl)-4-isocyanocyclohexane (CID 84762656) is 1-(fluoromethyl)-4-isocyanocyclohexane.
What is the SMILES notation for 1-(fluoromethyl)-4-isocyanocyclohexane?
The canonical SMILES for 1-(fluoromethyl)-4-isocyanocyclohexane is [C-]#[N+]C1CCC(CF)CC1.
What is the InChIKey of 1-(fluoromethyl)-4-isocyanocyclohexane?
The InChIKey is HSWDIDNKWOPQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-10-8-4-2-7(6-9)3-5-8/h7-8H,2-6H2.
What are the key properties of 1-(fluoromethyl)-4-isocyanocyclohexane?
1-(fluoromethyl)-4-isocyanocyclohexane 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-(fluoromethyl)-4-isocyanocyclohexane is sourced from PubChem (CID 84762656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).