3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine

C13H16F5NO — CID 103149624

IUPAC3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCNC(CCOCC(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F5NO/c1-2-19-10(5-6-20-7-11(15)16)8-3-4-9(14)13(18)12(8)17/h3-4,10-11,19H,2,5-7H2,1H3
InChIKeyRMSLYJRCOJIFNX-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.43
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine

3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 103149624) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID103149624
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCNC(CCOCC(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F5NO/c1-2-19-10(5-6-20-7-11(15)16)8-3-4-9(14)13(18)12(8)17/h3-4,10-11,19H,2,5-7H2,1H3
InChIKeyRMSLYJRCOJIFNX-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.43
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-(4-fluoro-2-methylphenyl)propan-1-amine
CID 103149759
3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 105146480
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-ethylphenyl)propan-1-amine
CID 103149543
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 103207306
N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
CID 103215253
3-(2-methoxyethoxy)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 102928614
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 104994836
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-propan-2-ylphenyl)propan-1-amine
CID 103149707
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
3-(2,2-difluoroethoxy)-1-(2,5-dimethylfuran-3-yl)-N-ethylpropan-1-amine
CID 103207491
1-(2,3-difluoro-4-methylphenyl)-N-ethyl-3-methoxypropan-1-amine
CID 107513225
1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
CID 103207627

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine (CID 103149624) is 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine is CCNC(CCOCC(F)F)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is RMSLYJRCOJIFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/c1-2-19-10(5-6-20-7-11(15)16)8-3-4-9(14)13(18)12(8)17/h3-4,10-11,19H,2,5-7H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 297.27 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 103149624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).