5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C11H12BrClF3NO — CID 62914669

IUPAC5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESFC(F)(F)COCCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClF3NO/c12-8-2-3-9(13)10(6-8)17-4-1-5-18-7-11(14,15)16/h2-3,6,17H,1,4-5,7H2
InChIKeyCNAAZWUAAFJOER-UHFFFAOYSA-N
MW346.57 g/mol
LogP4.48
Rot. Bonds6

About 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 62914669) has the molecular formula C11H12BrClF3NO and a molecular weight of 346.57 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID62914669
Molecular FormulaC11H12BrClF3NO
Molecular Weight346.57 g/mol
Exact Mass344.97
IUPAC Name5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESFC(F)(F)COCCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClF3NO/c12-8-2-3-9(13)10(6-8)17-4-1-5-18-7-11(14,15)16/h2-3,6,17H,1,4-5,7H2
InChIKeyCNAAZWUAAFJOER-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.57
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 62914669) is 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is FC(F)(F)COCCCNc1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is CNAAZWUAAFJOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF3NO/c12-8-2-3-9(13)10(6-8)17-4-1-5-18-7-11(14,15)16/h2-3,6,17H,1,4-5,7H2.
What are the key properties of 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 346.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 62914669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).