N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol

C18H28F6N2O3 — CID 161138267

IUPACN-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol
SMILESCN(CCCO)C(F)(F)F.CN(CCCOCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3NO2.C5H10F3NO/c1-17(13(14,15)16)8-5-9-18-11-19-10-12-6-3-2-4-7-12;1-9(3-2-4-10)5(6,7)8/h2-4,6-7H,5,8-11H2,1H3;10H,2-4H2,1H3
InChIKeyUNBXKTXOSSINMH-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.84
Rot. Bonds11

About N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol

N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol (PubChem CID 161138267) has the molecular formula C18H28F6N2O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol.

Molecular Properties

Compound NameN-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol
PubChem CID161138267
Molecular FormulaC18H28F6N2O3
Molecular Weight434.42 g/mol
Exact Mass434.20
IUPAC NameN-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol
SMILESCN(CCCO)C(F)(F)F.CN(CCCOCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3NO2.C5H10F3NO/c1-17(13(14,15)16)8-5-9-18-11-19-10-12-6-3-2-4-7-12;1-9(3-2-4-10)5(6,7)8/h2-4,6-7H,5,8-11H2,1H3;10H,2-4H2,1H3
InChIKeyUNBXKTXOSSINMH-UHFFFAOYSA-N
XLogP3.84
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 163205191
N,2-dimethyl-N-(2-phenylmethoxyethyl)propan-2-amine
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(3R)-1-(methoxymethoxy)-3-methyl-6-(phenylmethoxymethoxy)hexan-3-ol
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2-methyl-6-phenylmethoxyhexan-2-ol
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3-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
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CID 130767400
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CID 15148810

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol?
The IUPAC name of N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol (CID 161138267) is N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol.
What is the SMILES notation for N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol?
The canonical SMILES for N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol is CN(CCCO)C(F)(F)F.CN(CCCOCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol?
The InChIKey is UNBXKTXOSSINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2.C5H10F3NO/c1-17(13(14,15)16)8-5-9-18-11-19-10-12-6-3-2-4-7-12;1-9(3-2-4-10)5(6,7)8/h2-4,6-7H,5,8-11H2,1H3;10H,2-4H2,1H3.
What are the key properties of N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol?
N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol has a molecular weight of 434.42 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(phenylmethoxymethoxy)-N-(trifluoromethyl)propan-1-amine;3-[methyl(trifluoromethyl)amino]propan-1-ol is sourced from PubChem (CID 161138267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).