3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine

C12H16F3NO — CID 105146480

IUPAC3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCOCCC(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-3-17-7-6-10(16-2)8-4-5-9(13)12(15)11(8)14/h4-5,10,16H,3,6-7H2,1-2H3
InChIKeyXAJJCPLMPVLMPC-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.79
Rot. Bonds6

About 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine

3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 105146480) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID105146480
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCOCCC(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-3-17-7-6-10(16-2)8-4-5-9(13)12(15)11(8)14/h4-5,10,16H,3,6-7H2,1-2H3
InChIKeyXAJJCPLMPVLMPC-UHFFFAOYSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 103149624
3-(2-methoxyethoxy)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 102928614
2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 64532781
3-ethoxy-N-methyl-1-naphthalen-1-ylpropan-1-amine
CID 112688299
4-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N-methylbutan-1-amine
CID 105174760
N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 115605867
N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
CID 103215253
3-[3-ethoxy-1-(methylamino)propyl]pyridin-2-amine
CID 106815072
4-ethoxy-1-(5-fluoro-2-methylphenyl)-N-methylbutan-1-amine
CID 105142408
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 65092172
1-(3-fluoro-4-pyridinyl)-N-methyl-3-propoxypropan-1-amine
CID 105181877
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 104994836

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine (CID 105146480) is 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine is CCOCCC(NC)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is XAJJCPLMPVLMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-17-7-6-10(16-2)8-4-5-9(13)12(15)11(8)14/h4-5,10,16H,3,6-7H2,1-2H3.
What are the key properties of 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 105146480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).