N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine

C12H15F4NO2 — CID 107696982

IUPACN-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H15F4NO2/c1-18-5-4-17-7-9-6-10(13)2-3-11(9)19-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3
InChIKeyKVBBVZFCNRXGFH-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.50
Rot. Bonds7

About N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107696982) has the molecular formula C12H15F4NO2 and a molecular weight of 281.25 g/mol. Its IUPAC name is N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID107696982
Molecular FormulaC12H15F4NO2
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC NameN-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H15F4NO2/c1-18-5-4-17-7-9-6-10(13)2-3-11(9)19-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3
InChIKeyKVBBVZFCNRXGFH-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
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

1-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107697135
3-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107697006
N-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
N-[[5-fluoro-2-(2-methoxypropoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697107
5-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]pentan-1-ol
CID 107696990
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
CID 107696885
N-[[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697144
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
N-[[5-fluoro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696919
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine (CID 107696982) is N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)ccc1OCC(F)(F)F.
What is the InChIKey of N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is KVBBVZFCNRXGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO2/c1-18-5-4-17-7-9-6-10(13)2-3-11(9)19-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3.
What are the key properties of N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 281.25 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107696982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).