fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate

C12H19FN2O3 — CID 59736321

IUPACfluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(CNC(=O)OCF)CC(N=C=O)C1
InChIInChI=1S/C12H19FN2O3/c1-12(2)4-9(3-10(5-12)15-8-16)6-14-11(17)18-7-13/h9-10H,3-7H2,1-2H3,(H,14,17)
InChIKeyUDCWIYSSYDTKHK-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.17
Rot. Bonds4

About fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate

fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate (PubChem CID 59736321) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Namefluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate
PubChem CID59736321
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Namefluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(CNC(=O)OCF)CC(N=C=O)C1
InChIInChI=1S/C12H19FN2O3/c1-12(2)4-9(3-10(5-12)15-8-16)6-14-11(17)18-7-13/h9-10H,3-7H2,1-2H3,(H,14,17)
InChIKeyUDCWIYSSYDTKHK-UHFFFAOYSA-N
XLogP2.17
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.17
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'}

Analyze fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate?
The IUPAC name of fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate (CID 59736321) is fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate is CC1(C)CC(CNC(=O)OCF)CC(N=C=O)C1.
What is the InChIKey of fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate?
The InChIKey is UDCWIYSSYDTKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3/c1-12(2)4-9(3-10(5-12)15-8-16)6-14-11(17)18-7-13/h9-10H,3-7H2,1-2H3,(H,14,17).
What are the key properties of fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate?
fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate has a molecular weight of 258.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl N-[(5-isocyanato-3,3-dimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 59736321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).