1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine

C15H22ClF2NO — CID 103207627

IUPAC1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
SMILESCCNC(CCOCC(F)F)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C15H22ClF2NO/c1-4-19-14(5-6-20-9-15(17)18)12-7-11(3)13(16)8-10(12)2/h7-8,14-15,19H,4-6,9H2,1-3H3
InChIKeyYYWGWTHDJHYPRL-UHFFFAOYSA-N
MW305.80 g/mol
LogP4.28
Rot. Bonds8

About 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine

1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine (PubChem CID 103207627) has the molecular formula C15H22ClF2NO and a molecular weight of 305.80 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
PubChem CID103207627
Molecular FormulaC15H22ClF2NO
Molecular Weight305.80 g/mol
Exact Mass305.14
IUPAC Name1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
SMILESCCNC(CCOCC(F)F)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C15H22ClF2NO/c1-4-19-14(5-6-20-9-15(17)18)12-7-11(3)13(16)8-10(12)2/h7-8,14-15,19H,4-6,9H2,1-3H3
InChIKeyYYWGWTHDJHYPRL-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 54.28
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

1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene
CID 103211133
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine
CID 103149759
3-(2,2-difluoroethoxy)-1-(2,5-dimethylfuran-3-yl)-N-ethylpropan-1-amine
CID 103207491
1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
CID 103149716
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-propan-2-ylphenyl)propan-1-amine
CID 103149707
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
1-(2-chlorophenyl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103149984
1-(5-chloro-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103207998
1-(2-chloro-5-fluorophenyl)-N-ethyl-3-propoxypropan-1-amine
CID 105396834
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-ethylphenyl)propan-1-amine
CID 103149543
3-(2,2-difluoroethoxy)-N-ethyl-1-(5-ethylthiophen-2-yl)propan-1-amine
CID 103207287

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
The IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine (CID 103207627) is 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine is CCNC(CCOCC(F)F)c1cc(C)c(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
The InChIKey is YYWGWTHDJHYPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF2NO/c1-4-19-14(5-6-20-9-15(17)18)12-7-11(3)13(16)8-10(12)2/h7-8,14-15,19H,4-6,9H2,1-3H3.
What are the key properties of 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine has a molecular weight of 305.80 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine is sourced from PubChem (CID 103207627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).