1-fluoro-3-(2-isocyanoethyl)cyclohexane

C9H14FN — CID 84763614

IUPAC1-fluoro-3-(2-isocyanoethyl)cyclohexane
SMILES[C-]#[N+]CCC1CCCC(F)C1
InChIInChI=1S/C9H14FN/c1-11-6-5-8-3-2-4-9(10)7-8/h8-9H,2-7H2
InChIKeyJDVLYKTZUIWXNP-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.82
Rot. Bonds2

About 1-fluoro-3-(2-isocyanoethyl)cyclohexane

1-fluoro-3-(2-isocyanoethyl)cyclohexane (PubChem CID 84763614) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-fluoro-3-(2-isocyanoethyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-3-(2-isocyanoethyl)cyclohexane
PubChem CID84763614
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name1-fluoro-3-(2-isocyanoethyl)cyclohexane
SMILES[C-]#[N+]CCC1CCCC(F)C1
InChIInChI=1S/C9H14FN/c1-11-6-5-8-3-2-4-9(10)7-8/h8-9H,2-7H2
InChIKeyJDVLYKTZUIWXNP-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-3-(2-isocyanoethyl)cyclohexane?
The IUPAC name of 1-fluoro-3-(2-isocyanoethyl)cyclohexane (CID 84763614) is 1-fluoro-3-(2-isocyanoethyl)cyclohexane.
What is the SMILES notation for 1-fluoro-3-(2-isocyanoethyl)cyclohexane?
The canonical SMILES for 1-fluoro-3-(2-isocyanoethyl)cyclohexane is [C-]#[N+]CCC1CCCC(F)C1.
What is the InChIKey of 1-fluoro-3-(2-isocyanoethyl)cyclohexane?
The InChIKey is JDVLYKTZUIWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-11-6-5-8-3-2-4-9(10)7-8/h8-9H,2-7H2.
What are the key properties of 1-fluoro-3-(2-isocyanoethyl)cyclohexane?
1-fluoro-3-(2-isocyanoethyl)cyclohexane has a molecular weight of 155.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-isocyanoethyl)cyclohexane is sourced from PubChem (CID 84763614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).