2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate

C14H18F6N2O4 — CID 89388462

IUPAC2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate
SMILESO=C(NCC1C=CCC(CNC(=O)OCC(F)(F)F)C1)OCC(F)(F)F
InChIInChI=1S/C14H18F6N2O4/c15-13(16,17)7-25-11(23)21-5-9-2-1-3-10(4-9)6-22-12(24)26-8-14(18,19)20/h1-2,9-10H,3-8H2,(H,21,23)(H,22,24)
InChIKeyLYMOPSHYMXLYCM-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.15
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate

2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate (PubChem CID 89388462) has the molecular formula C14H18F6N2O4 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate
PubChem CID89388462
Molecular FormulaC14H18F6N2O4
Molecular Weight392.30 g/mol
Exact Mass392.12
IUPAC Name2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate
SMILESO=C(NCC1C=CCC(CNC(=O)OCC(F)(F)F)C1)OCC(F)(F)F
InChIInChI=1S/C14H18F6N2O4/c15-13(16,17)7-25-11(23)21-5-9-2-1-3-10(4-9)6-22-12(24)26-8-14(18,19)20/h1-2,9-10H,3-8H2,(H,21,23)(H,22,24)
InChIKeyLYMOPSHYMXLYCM-UHFFFAOYSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate (CID 89388462) is 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate is O=C(NCC1C=CCC(CNC(=O)OCC(F)(F)F)C1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate?
The InChIKey is LYMOPSHYMXLYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6N2O4/c15-13(16,17)7-25-11(23)21-5-9-2-1-3-10(4-9)6-22-12(24)26-8-14(18,19)20/h1-2,9-10H,3-8H2,(H,21,23)(H,22,24).
What are the key properties of 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate?
2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate has a molecular weight of 392.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[[5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]cyclohex-2-en-1-yl]methyl]carbamate is sourced from PubChem (CID 89388462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).