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

C16H30F3NO — CID 63474137

IUPACN-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30F3NO/c1-5-10-20-11-15(21-12-16(17,18)19)8-6-13(7-9-15)14(2,3)4/h13,20H,5-12H2,1-4H3
InChIKeyCRBCQIULEALNFF-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.54
Rot. Bonds6

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

N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine (PubChem CID 63474137) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
PubChem CID63474137
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC NameN-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30F3NO/c1-5-10-20-11-15(21-12-16(17,18)19)8-6-13(7-9-15)14(2,3)4/h13,20H,5-12H2,1-4H3
InChIKeyCRBCQIULEALNFF-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine (CID 63474137) is N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine is CCCNCC1(OCC(F)(F)F)CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The InChIKey is CRBCQIULEALNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-5-10-20-11-15(21-12-16(17,18)19)8-6-13(7-9-15)14(2,3)4/h13,20H,5-12H2,1-4H3.
What are the key properties of N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
N-[[4-tert-butyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 4.54, 6 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]propan-1-amine is sourced from PubChem (CID 63474137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).