N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine

C12H22F3NO2 — CID 82793017

IUPACN-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine
SMILESCCNCC1CCC(COCCCC(F)(F)F)O1
InChIInChI=1S/C12H22F3NO2/c1-2-16-8-10-4-5-11(18-10)9-17-7-3-6-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyMVNMYQHXLQXZME-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.50
Rot. Bonds8

About N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine

N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine (PubChem CID 82793017) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine
PubChem CID82793017
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC NameN-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine
SMILESCCNCC1CCC(COCCCC(F)(F)F)O1
InChIInChI=1S/C12H22F3NO2/c1-2-16-8-10-4-5-11(18-10)9-17-7-3-6-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyMVNMYQHXLQXZME-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.50
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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Related Compounds

2-ethoxy-N-[[(2S,4S,5S)-4-fluoro-5-methyloxolan-2-yl]methyl]ethanamine
CID 163758359
N-[1-(oxolan-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54961816
N-[[5-(2,2,2-trifluoroethoxymethyl)oxolan-2-yl]methyl]propan-2-amine
CID 55073301
N-[[5-(ethylaminomethyl)oxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55073725
N-[[5-(ethylaminomethyl)oxolan-2-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
CID 55073760
N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxolan-2-yl]methyl]propan-1-amine
CID 55074204
N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 55077655
Tetrahydro-I+/--methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-furanmethanamine
CID 61490716
N-(oxolan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61492470
N-[[5-(methylaminomethyl)oxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62425940
N-[[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62426122
N-ethyl-2,2,2-trifluoro-N-[[5-(methylaminomethyl)oxolan-2-yl]methyl]ethanamine
CID 62426450

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine (CID 82793017) is N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine is CCNCC1CCC(COCCCC(F)(F)F)O1.
What is the InChIKey of N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine?
The InChIKey is MVNMYQHXLQXZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-2-16-8-10-4-5-11(18-10)9-17-7-3-6-12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine?
N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine has a molecular weight of 269.31 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4,4,4-trifluorobutoxymethyl)oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 82793017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).