N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine

C13H18F3NO2 — CID 106939047

IUPACN-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine
SMILESFC(F)(F)COCOCCCNCc1ccccc1
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)10-19-11-18-8-4-7-17-9-12-5-2-1-3-6-12/h1-3,5-6,17H,4,7-11H2
InChIKeyZDPKGRXPYLVVNU-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.72
Rot. Bonds9

About N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine

N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine (PubChem CID 106939047) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine
PubChem CID106939047
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC NameN-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine
SMILESFC(F)(F)COCOCCCNCc1ccccc1
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)10-19-11-18-8-4-7-17-9-12-5-2-1-3-6-12/h1-3,5-6,17H,4,7-11H2
InChIKeyZDPKGRXPYLVVNU-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Benzyl-(2,2-dimethoxy-1-methyl-ethyl)-amine
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(3-Ethoxypropyl)[(4-methylphenyl)methyl]amine
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(Z)-N-benzyl-1,3,3,3-tetrafluoro-2-(oxan-2-yloxy)prop-1-en-1-amine
CID 14436606
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1-(Benzylamino)-2,2,2-trifluoroethanol
CID 130006436
(Z)-1,3,3,3-tetrafluoro-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-amine
CID 134920705
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CID 134920915

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine (CID 106939047) is N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine is FC(F)(F)COCOCCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine?
The InChIKey is ZDPKGRXPYLVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c14-13(15,16)10-19-11-18-8-4-7-17-9-12-5-2-1-3-6-12/h1-3,5-6,17H,4,7-11H2.
What are the key properties of N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine?
N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,2,2-trifluoroethoxymethoxy)propan-1-amine is sourced from PubChem (CID 106939047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).