1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine

C12H15F4NO2 — CID 107289120

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine
SMILESCNC(c1ccc(F)c(C(F)(F)F)c1)C(OC)OC
InChIInChI=1S/C12H15F4NO2/c1-17-10(11(18-2)19-3)7-4-5-9(13)8(6-7)12(14,15)16/h4-6,10-11,17H,1-3H3
InChIKeyKNDVJNFFBCQYOU-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.72
Rot. Bonds5

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine (PubChem CID 107289120) has the molecular formula C12H15F4NO2 and a molecular weight of 281.25 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine
PubChem CID107289120
Molecular FormulaC12H15F4NO2
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine
SMILESCNC(c1ccc(F)c(C(F)(F)F)c1)C(OC)OC
InChIInChI=1S/C12H15F4NO2/c1-17-10(11(18-2)19-3)7-4-5-9(13)8(6-7)12(14,15)16/h4-6,10-11,17H,1-3H3
InChIKeyKNDVJNFFBCQYOU-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 107289129
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutyl]hydrazine
CID 105325763
2,2-dimethoxy-1-(4-methoxyphenyl)-N-methylethanamine
CID 79492759
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-pyridazin-4-ylmethanamine
CID 107291869
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 115814424
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylphenyl)methanamine
CID 115794840
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 104988381
[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylpentyl]hydrazine
CID 107292585
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991349
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
2,2-dimethoxy-N-methyl-1-(3-methylphenyl)ethanamine
CID 79493345

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine (CID 107289120) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine is CNC(c1ccc(F)c(C(F)(F)F)c1)C(OC)OC.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine?
The InChIKey is KNDVJNFFBCQYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO2/c1-17-10(11(18-2)19-3)7-4-5-9(13)8(6-7)12(14,15)16/h4-6,10-11,17H,1-3H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine has a molecular weight of 281.25 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine is sourced from PubChem (CID 107289120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).