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

C14H19F4NO2 — CID 107289129

IUPAC2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCCOC(OCC)C(NC)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4NO2/c1-4-20-13(21-5-2)12(19-3)9-6-7-10(11(15)8-9)14(16,17)18/h6-8,12-13,19H,4-5H2,1-3H3
InChIKeyHCCJWMCSGNUPCK-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.50
Rot. Bonds7

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

2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine (PubChem CID 107289129) has the molecular formula C14H19F4NO2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
PubChem CID107289129
Molecular FormulaC14H19F4NO2
Molecular Weight309.30 g/mol
Exact Mass309.14
IUPAC Name2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCCOC(OCC)C(NC)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4NO2/c1-4-20-13(21-5-2)12(19-3)9-6-7-10(11(15)8-9)14(16,17)18/h6-8,12-13,19H,4-5H2,1-3H3
InChIKeyHCCJWMCSGNUPCK-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.50
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-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 107289370
2,2-diethoxy-1-(3-fluorophenyl)-N-methylethanamine
CID 79496374
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine
CID 107289120
4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine
CID 107291657
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxy-N,2-dimethylbutan-1-amine
CID 107289412
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
2-ethoxy-2-ethyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol
CID 107288640
1-(3-fluoro-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 79446498
[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxy-3-methylbutyl]hydrazine
CID 107292433
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 107290720
1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
CID 105017562

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine?
The IUPAC name of 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine (CID 107289129) is 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine is CCOC(OCC)C(NC)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine?
The InChIKey is HCCJWMCSGNUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NO2/c1-4-20-13(21-5-2)12(19-3)9-6-7-10(11(15)8-9)14(16,17)18/h6-8,12-13,19H,4-5H2,1-3H3.
What are the key properties of 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine?
2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine has a molecular weight of 309.30 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 107289129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).