2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C14H24F2N2O3 — CID 131993634

IUPAC2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCC(F)F)CC(C)(CNC=O)C1
InChIInChI=1S/C14H24F2N2O3/c1-13(2)4-10(18-12(20)21-6-11(15)16)5-14(3,7-13)8-17-9-19/h9-11H,4-8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyPPUKDUOIBKYVJZ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.31
Rot. Bonds6

About 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate

2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 131993634) has the molecular formula C14H24F2N2O3 and a molecular weight of 306.35 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID131993634
Molecular FormulaC14H24F2N2O3
Molecular Weight306.35 g/mol
Exact Mass306.18
IUPAC Name2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCC(F)F)CC(C)(CNC=O)C1
InChIInChI=1S/C14H24F2N2O3/c1-13(2)4-10(18-12(20)21-6-11(15)16)5-14(3,7-13)8-17-9-19/h9-11H,4-8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyPPUKDUOIBKYVJZ-UHFFFAOYSA-N
XLogP2.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 131993634) is 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCC(F)F)CC(C)(CNC=O)C1.
What is the InChIKey of 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is PPUKDUOIBKYVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O3/c1-13(2)4-10(18-12(20)21-6-11(15)16)5-14(3,7-13)8-17-9-19/h9-11H,4-8H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 306.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[3-(formamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 131993634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).