2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C14H23FN2O3 — CID 58937548

IUPAC2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCF)CC(C)(COC#N)C1
InChIInChI=1S/C14H23FN2O3/c1-13(2)6-11(17-12(18)20-5-4-15)7-14(3,8-13)9-19-10-16/h11H,4-9H2,1-3H3,(H,17,18)
InChIKeyRKIZWPUYWQLALV-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.76
Rot. Bonds5

About 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 58937548) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID58937548
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Name2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCF)CC(C)(COC#N)C1
InChIInChI=1S/C14H23FN2O3/c1-13(2)6-11(17-12(18)20-5-4-15)7-14(3,8-13)9-19-10-16/h11H,4-9H2,1-3H3,(H,17,18)
InChIKeyRKIZWPUYWQLALV-UHFFFAOYSA-N
XLogP2.76
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 58937548) is 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCCF)CC(C)(COC#N)C1.
What is the InChIKey of 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is RKIZWPUYWQLALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3/c1-13(2)6-11(17-12(18)20-5-4-15)7-14(3,8-13)9-19-10-16/h11H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 286.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 58937548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).