1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H13BrF5NO — CID 103207615

IUPAC1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H13BrF5NO/c1-19-11(2-3-20-6-12(16,17)18)7-4-10(15)8(13)5-9(7)14/h4-5,11,19H,2-3,6H2,1H3
InChIKeyWYZOERJYOJGZDG-UHFFFAOYSA-N
MW362.14 g/mol
LogP3.96
Rot. Bonds6

About 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103207615) has the molecular formula C12H13BrF5NO and a molecular weight of 362.14 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103207615
Molecular FormulaC12H13BrF5NO
Molecular Weight362.14 g/mol
Exact Mass361.01
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H13BrF5NO/c1-19-11(2-3-20-6-12(16,17)18)7-4-10(15)8(13)5-9(7)14/h4-5,11,19H,2-3,6H2,1H3
InChIKeyWYZOERJYOJGZDG-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 53.96
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_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207612
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207983
1-(2,5-difluoro-4-methylphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103746481
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 107591892
[1-(2,4-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propyl]hydrazine
CID 103151492
1-(2,4-difluoro-5-methylphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207699
3,3,3-trifluoro-N-methyl-1-(2,4,5-trifluorophenyl)propan-1-amine
CID 103302130
1-(4-bromo-2,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309676
[1-(3-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propyl]hydrazine
CID 106649704
1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556380
1-(2,6-dimethoxyphenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148227

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103207615) is 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CNC(CCOCC(F)(F)F)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is WYZOERJYOJGZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF5NO/c1-19-11(2-3-20-6-12(16,17)18)7-4-10(15)8(13)5-9(7)14/h4-5,11,19H,2-3,6H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 362.14 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).