N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine

C13H16F3NO2 — CID 106704511

IUPACN-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)COCOc1ccc(CNC2CC2)cc1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)8-18-9-19-12-5-1-10(2-6-12)7-17-11-3-4-11/h1-2,5-6,11,17H,3-4,7-9H2
InChIKeyOXJPEDMOUJEQKI-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.85
Rot. Bonds7

About N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine

N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 106704511) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine
PubChem CID106704511
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC NameN-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)COCOc1ccc(CNC2CC2)cc1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)8-18-9-19-12-5-1-10(2-6-12)7-17-11-3-4-11/h1-2,5-6,11,17H,3-4,7-9H2
InChIKeyOXJPEDMOUJEQKI-UHFFFAOYSA-N
XLogP2.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.85
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

N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62454139
N-[[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 106205858
N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
N-[[4-(4-ethoxyphenyl)phenyl]methyl]cyclopropanamine
CID 61025702
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 4720086
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62450351
N-[[4-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366707
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
N-[[4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 62441857
N-[(4-cyclopentyloxyphenyl)methyl]cyclopentanamine
CID 39360486
N-[(4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 39248013
N-[(4-propan-2-yloxyphenyl)methyl]cyclopentanamine
CID 43434812

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine (CID 106704511) is N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine is FC(F)(F)COCOc1ccc(CNC2CC2)cc1.
What is the InChIKey of N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is OXJPEDMOUJEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)8-18-9-19-12-5-1-10(2-6-12)7-17-11-3-4-11/h1-2,5-6,11,17H,3-4,7-9H2.
What are the key properties of N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine?
N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 275.27 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 106704511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).