2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine

C11H13F4NO2 — CID 107692532

IUPAC2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
SMILESNCCc1ccc(OCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H13F4NO2/c12-9-5-8(3-4-16)1-2-10(9)18-7-17-6-11(13,14)15/h1-2,5H,3-4,6-7,16H2
InChIKeyHCKZBAPCMBXVAT-UHFFFAOYSA-N
MW267.22 g/mol
LogP2.24
Rot. Bonds6

About 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine

2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine (PubChem CID 107692532) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
PubChem CID107692532
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
SMILESNCCc1ccc(OCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H13F4NO2/c12-9-5-8(3-4-16)1-2-10(9)18-7-17-6-11(13,14)15/h1-2,5H,3-4,6-7,16H2
InChIKeyHCKZBAPCMBXVAT-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 52.24
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

4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 107691406
[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 107690662
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637
2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 106705596
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 107692598
2-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 107692822
[4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 106705149
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
3-[4-(2-aminoethyl)-2-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 107692701
2-chloro-4-(chloromethyl)-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705244
2-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 107692680
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 107692866

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine (CID 107692532) is 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine is NCCc1ccc(OCOCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The InChIKey is HCKZBAPCMBXVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2/c12-9-5-8(3-4-16)1-2-10(9)18-7-17-6-11(13,14)15/h1-2,5H,3-4,6-7,16H2.
What are the key properties of 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine has a molecular weight of 267.22 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine is sourced from PubChem (CID 107692532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).