N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine

C14H24F2N2O2 — CID 89379258

IUPACN-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine
SMILESCC(F)(F)CONC1CC(C)(C)CC(C)(CN=C=O)C1
InChIInChI=1S/C14H24F2N2O2/c1-12(2)5-11(18-20-9-14(4,15)16)6-13(3,7-12)8-17-10-19/h11,18H,5-9H2,1-4H3
InChIKeyMQSTVUORKSXFDI-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.08
Rot. Bonds6

About N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine

N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine (PubChem CID 89379258) has the molecular formula C14H24F2N2O2 and a molecular weight of 290.35 g/mol. Its IUPAC name is N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine
PubChem CID89379258
Molecular FormulaC14H24F2N2O2
Molecular Weight290.35 g/mol
Exact Mass290.18
IUPAC NameN-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine
SMILESCC(F)(F)CONC1CC(C)(C)CC(C)(CN=C=O)C1
InChIInChI=1S/C14H24F2N2O2/c1-12(2)5-11(18-20-9-14(4,15)16)6-13(3,7-12)8-17-10-19/h11,18H,5-9H2,1-4H3
InChIKeyMQSTVUORKSXFDI-UHFFFAOYSA-N
XLogP3.08
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.08
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
The IUPAC name of N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine (CID 89379258) is N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
The canonical SMILES for N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine is CC(F)(F)CONC1CC(C)(C)CC(C)(CN=C=O)C1.
What is the InChIKey of N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
The InChIKey is MQSTVUORKSXFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O2/c1-12(2)5-11(18-20-9-14(4,15)16)6-13(3,7-12)8-17-10-19/h11,18H,5-9H2,1-4H3.
What are the key properties of N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine?
N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine has a molecular weight of 290.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropoxy)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 89379258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).