[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate

C12H15F3N2O2 — CID 91413440

IUPAC[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate
SMILESCC(N)(COC(N)=O)C1=CCC=CC(C(F)(F)F)=C1
InChIInChI=1S/C12H15F3N2O2/c1-11(17,7-19-10(16)18)8-4-2-3-5-9(6-8)12(13,14)15/h3-6H,2,7,17H2,1H3,(H2,16,18)
InChIKeyUCBPLZIVFYVWSE-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.17
Rot. Bonds3

About [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate

[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate (PubChem CID 91413440) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate.

Molecular Properties

Compound Name[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate
PubChem CID91413440
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate
SMILESCC(N)(COC(N)=O)C1=CCC=CC(C(F)(F)F)=C1
InChIInChI=1S/C12H15F3N2O2/c1-11(17,7-19-10(16)18)8-4-2-3-5-9(6-8)12(13,14)15/h3-6H,2,7,17H2,1H3,(H2,16,18)
InChIKeyUCBPLZIVFYVWSE-UHFFFAOYSA-N
XLogP2.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate?
The IUPAC name of [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate (CID 91413440) is [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate.
What is the SMILES notation for [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate?
The canonical SMILES for [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate is CC(N)(COC(N)=O)C1=CCC=CC(C(F)(F)F)=C1.
What is the InChIKey of [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate?
The InChIKey is UCBPLZIVFYVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-11(17,7-19-10(16)18)8-4-2-3-5-9(6-8)12(13,14)15/h3-6H,2,7,17H2,1H3,(H2,16,18).
What are the key properties of [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate?
[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate has a molecular weight of 276.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate is sourced from PubChem (CID 91413440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).