1-(1-fluoroethyl)-4-isocyanocyclohexane

C9H14FN — CID 84763622

IUPAC1-(1-fluoroethyl)-4-isocyanocyclohexane
SMILES[C-]#[N+]C1CCC(C(C)F)CC1
InChIInChI=1S/C9H14FN/c1-7(10)8-3-5-9(11-2)6-4-8/h7-9H,3-6H2,1H3
InChIKeyKTCONJQZMSPODX-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.82
Rot. Bonds1

About 1-(1-fluoroethyl)-4-isocyanocyclohexane

1-(1-fluoroethyl)-4-isocyanocyclohexane (PubChem CID 84763622) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-4-isocyanocyclohexane.

Molecular Properties

Compound Name1-(1-fluoroethyl)-4-isocyanocyclohexane
PubChem CID84763622
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name1-(1-fluoroethyl)-4-isocyanocyclohexane
SMILES[C-]#[N+]C1CCC(C(C)F)CC1
InChIInChI=1S/C9H14FN/c1-7(10)8-3-5-9(11-2)6-4-8/h7-9H,3-6H2,1H3
InChIKeyKTCONJQZMSPODX-UHFFFAOYSA-N
XLogP2.82
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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-(1-fluoroethyl)-4-isocyanocyclohexane?
The IUPAC name of 1-(1-fluoroethyl)-4-isocyanocyclohexane (CID 84763622) is 1-(1-fluoroethyl)-4-isocyanocyclohexane.
What is the SMILES notation for 1-(1-fluoroethyl)-4-isocyanocyclohexane?
The canonical SMILES for 1-(1-fluoroethyl)-4-isocyanocyclohexane is [C-]#[N+]C1CCC(C(C)F)CC1.
What is the InChIKey of 1-(1-fluoroethyl)-4-isocyanocyclohexane?
The InChIKey is KTCONJQZMSPODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-7(10)8-3-5-9(11-2)6-4-8/h7-9H,3-6H2,1H3.
What are the key properties of 1-(1-fluoroethyl)-4-isocyanocyclohexane?
1-(1-fluoroethyl)-4-isocyanocyclohexane has a molecular weight of 155.22 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-4-isocyanocyclohexane is sourced from PubChem (CID 84763622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).