N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine

C16H28F3NO — CID 62109243

IUPACN-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine
SMILESCC(C)(C)C1CCC(CNC2CC2)(OCC(F)(F)F)CC1
InChIInChI=1S/C16H28F3NO/c1-14(2,3)12-6-8-15(9-7-12,10-20-13-4-5-13)21-11-16(17,18)19/h12-13,20H,4-11H2,1-3H3
InChIKeyVBYZRBLJBIZTQE-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.29
Rot. Bonds5

About N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine

N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine (PubChem CID 62109243) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine
PubChem CID62109243
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC NameN-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine
SMILESCC(C)(C)C1CCC(CNC2CC2)(OCC(F)(F)F)CC1
InChIInChI=1S/C16H28F3NO/c1-14(2,3)12-6-8-15(9-7-12,10-20-13-4-5-13)21-11-16(17,18)19/h12-13,20H,4-11H2,1-3H3
InChIKeyVBYZRBLJBIZTQE-UHFFFAOYSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine (CID 62109243) is N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine is CC(C)(C)C1CCC(CNC2CC2)(OCC(F)(F)F)CC1.
What is the InChIKey of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
The InChIKey is VBYZRBLJBIZTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-14(2,3)12-6-8-15(9-7-12,10-20-13-4-5-13)21-11-16(17,18)19/h12-13,20H,4-11H2,1-3H3.
What are the key properties of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine has a molecular weight of 307.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 62109243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).