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

C14H20F3NO — CID 103149759

IUPAC3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine
SMILESCCNC(CCOCC(F)F)c1ccc(F)cc1C
InChIInChI=1S/C14H20F3NO/c1-3-18-13(6-7-19-9-14(16)17)12-5-4-11(15)8-10(12)2/h4-5,8,13-14,18H,3,6-7,9H2,1-2H3
InChIKeyXKKBFVKGEYMMOH-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.46
Rot. Bonds8

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

3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine (PubChem CID 103149759) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine
PubChem CID103149759
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine
SMILESCCNC(CCOCC(F)F)c1ccc(F)cc1C
InChIInChI=1S/C14H20F3NO/c1-3-18-13(6-7-19-9-14(16)17)12-5-4-11(15)8-10(12)2/h4-5,8,13-14,18H,3,6-7,9H2,1-2H3
InChIKeyXKKBFVKGEYMMOH-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-ethyl-1-(4-fluoro-2-methylphenyl)butan-1-amine
CID 105142729
1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
CID 103207627
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 103149624
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 103207306
3-(2,2-difluoroethoxy)-1-(2,5-dimethylfuran-3-yl)-N-ethylpropan-1-amine
CID 103207491
3-(2,2-difluoroethoxy)-1-(2,4-dimethylphenyl)-N-methylpropan-1-amine
CID 103149424
N-ethyl-1-(4-fluoro-2-methylphenyl)pent-4-en-1-amine
CID 81276354
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-ethylphenyl)propan-1-amine
CID 103149543
N,3-diethyl-1-(4-fluoro-2-methylphenyl)pentan-1-amine
CID 82923467
3-(2,2-difluoroethoxy)-1-(4-methoxy-2-methylphenyl)-N-methylpropan-1-amine
CID 103149230
N-ethyl-2-(4-ethylphenyl)-1-(4-fluoro-2-methylphenyl)ethanamine
CID 81269216
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-propan-2-ylphenyl)propan-1-amine
CID 103149707

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine (CID 103149759) is 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine is CCNC(CCOCC(F)F)c1ccc(F)cc1C.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine?
The InChIKey is XKKBFVKGEYMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-3-18-13(6-7-19-9-14(16)17)12-5-4-11(15)8-10(12)2/h4-5,8,13-14,18H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine?
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 3.46, 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-(4-fluoro-2-methylphenyl)propan-1-amine is sourced from PubChem (CID 103149759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).