tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate

C15H27F3N2O2 — CID 103821867

IUPACtert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H27F3N2O2/c1-14(2,3)22-13(21)20-9-5-8-19-12-7-4-6-11(10-12)15(16,17)18/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyDUNZSBRSJYXOEB-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate (PubChem CID 103821867) has the molecular formula C15H27F3N2O2 and a molecular weight of 324.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate
PubChem CID103821867
Molecular FormulaC15H27F3N2O2
Molecular Weight324.39 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H27F3N2O2/c1-14(2,3)22-13(21)20-9-5-8-19-12-7-4-6-11(10-12)15(16,17)18/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyDUNZSBRSJYXOEB-UHFFFAOYSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate (CID 103821867) is tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC1CCCC(C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
The InChIKey is DUNZSBRSJYXOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O2/c1-14(2,3)22-13(21)20-9-5-8-19-12-7-4-6-11(10-12)15(16,17)18/h11-12,19H,4-10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate has a molecular weight of 324.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate is sourced from PubChem (CID 103821867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).