1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine

C13H15BrF5N — CID 107539337

IUPAC1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
SMILESCCNC(CCCC(F)(F)F)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H15BrF5N/c1-2-20-10(4-3-7-13(17,18)19)8-5-6-9(15)12(16)11(8)14/h5-6,10,20H,2-4,7H2,1H3
InChIKeyFVGQWMJXCNDPMG-UHFFFAOYSA-N
MW360.16 g/mol
LogP5.11
Rot. Bonds6

About 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine

1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine (PubChem CID 107539337) has the molecular formula C13H15BrF5N and a molecular weight of 360.16 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
PubChem CID107539337
Molecular FormulaC13H15BrF5N
Molecular Weight360.16 g/mol
Exact Mass359.03
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
SMILESCCNC(CCCC(F)(F)F)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H15BrF5N/c1-2-20-10(4-3-7-13(17,18)19)8-5-6-9(15)12(16)11(8)14/h5-6,10,20H,2-4,7H2,1H3
InChIKeyFVGQWMJXCNDPMG-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.16
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107946545
1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine
CID 107539190
1-(4-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105023825
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024003
1-(4-bromo-2-methoxyphenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024137
1-(4-bromophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 113326940
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
1-(3-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024138
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105023875
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
1-(2-bromo-3,4-difluorophenyl)-N-ethyl-2-(1-ethylimidazol-2-yl)ethanamine
CID 107539233
1-(3,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 115516524

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine (CID 107539337) is 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine is CCNC(CCCC(F)(F)F)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
The InChIKey is FVGQWMJXCNDPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF5N/c1-2-20-10(4-3-7-13(17,18)19)8-5-6-9(15)12(16)11(8)14/h5-6,10,20H,2-4,7H2,1H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine has a molecular weight of 360.16 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 107539337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).