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

C12H16F3NO — CID 64532781

IUPAC2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCOC(C)C(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-4-17-7(2)12(16-3)8-5-6-9(13)11(15)10(8)14/h5-7,12,16H,4H2,1-3H3
InChIKeySJQVPHGQGLJTTQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.79
Rot. Bonds5

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

2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 64532781) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID64532781
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCOC(C)C(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-4-17-7(2)12(16-3)8-5-6-9(13)11(15)10(8)14/h5-7,12,16H,4H2,1-3H3
InChIKeySJQVPHGQGLJTTQ-UHFFFAOYSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 116717498
2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol
CID 116711321
3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 105146480
N-ethyl-2-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 62965296
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
[2-propyl-1-(2,3,4-trifluorophenyl)pentyl]hydrazine
CID 105305658
N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81012969
N,2-diethyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 115855168
ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
5-chloro-3-[2-ethoxy-1-(methylamino)propyl]pyridin-2-amine
CID 64539853
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
2-ethoxy-1-(2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 116721271

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine (CID 64532781) is 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine is CCOC(C)C(NC)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is SJQVPHGQGLJTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-4-17-7(2)12(16-3)8-5-6-9(13)11(15)10(8)14/h5-7,12,16H,4H2,1-3H3.
What are the key properties of 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 64532781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).