fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C13H21FN2O3 — CID 59736328

IUPACfluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCF)CC(C)(CN=C=O)C1
InChIInChI=1S/C13H21FN2O3/c1-12(2)4-10(16-11(18)19-8-14)5-13(3,6-12)7-15-9-17/h10H,4-8H2,1-3H3,(H,16,18)
InChIKeyOELCRXZLCINOKI-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.56
Rot. Bonds4

About fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 59736328) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Namefluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID59736328
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Namefluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCF)CC(C)(CN=C=O)C1
InChIInChI=1S/C13H21FN2O3/c1-12(2)4-10(16-11(18)19-8-14)5-13(3,6-12)7-15-9-17/h10H,4-8H2,1-3H3,(H,16,18)
InChIKeyOELCRXZLCINOKI-UHFFFAOYSA-N
XLogP2.56
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 59736328) is fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCF)CC(C)(CN=C=O)C1.
What is the InChIKey of fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is OELCRXZLCINOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-12(2)4-10(16-11(18)19-8-14)5-13(3,6-12)7-15-9-17/h10H,4-8H2,1-3H3,(H,16,18).
What are the key properties of fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 272.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 59736328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).