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

C11H11BrF5NO — CID 103207612

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H11BrF5NO/c12-7-4-8(13)6(3-9(7)14)10(18)1-2-19-5-11(15,16)17/h3-4,10H,1-2,5,18H2
InChIKeyYUSMZYYWVSZFJS-UHFFFAOYSA-N
MW348.11 g/mol
LogP3.70
Rot. Bonds5

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

1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103207612) has the molecular formula C11H11BrF5NO and a molecular weight of 348.11 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103207612
Molecular FormulaC11H11BrF5NO
Molecular Weight348.11 g/mol
Exact Mass346.99
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H11BrF5NO/c12-7-4-8(13)6(3-9(7)14)10(18)1-2-19-5-11(15,16)17/h3-4,10H,1-2,5,18H2
InChIKeyYUSMZYYWVSZFJS-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 53.70
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-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147983
1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207615
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
[1-(2,4-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propyl]hydrazine
CID 103151492
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline
CID 103482862
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148168
1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148107

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103207612) is 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is NC(CCOCC(F)(F)F)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is YUSMZYYWVSZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF5NO/c12-7-4-8(13)6(3-9(7)14)10(18)1-2-19-5-11(15,16)17/h3-4,10H,1-2,5,18H2.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 348.11 g/mol, XLogP of 3.70, 5 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)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).