N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine

C14H27F3N2O — CID 62580798

IUPACN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C14H27F3N2O/c1-12(2)18-9-13-5-3-6-19(10-13)7-4-8-20-11-14(15,16)17/h12-13,18H,3-11H2,1-2H3
InChIKeyZMPYAOKRPHKMNW-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.67
Rot. Bonds8

About N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine

N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine (PubChem CID 62580798) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine
PubChem CID62580798
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C14H27F3N2O/c1-12(2)18-9-13-5-3-6-19(10-13)7-4-8-20-11-14(15,16)17/h12-13,18H,3-11H2,1-2H3
InChIKeyZMPYAOKRPHKMNW-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine (CID 62580798) is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCCN(CCCOCC(F)(F)F)C1.
What is the InChIKey of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine?
The InChIKey is ZMPYAOKRPHKMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-12(2)18-9-13-5-3-6-19(10-13)7-4-8-20-11-14(15,16)17/h12-13,18H,3-11H2,1-2H3.
What are the key properties of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine?
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine has a molecular weight of 296.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 62580798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).