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

C10H10BrClF3NO — CID 62913949

IUPAC5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESFC(F)(F)COCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C10H10BrClF3NO/c11-7-1-2-8(12)9(5-7)16-3-4-17-6-10(13,14)15/h1-2,5,16H,3-4,6H2
InChIKeyDNUXFVKRJUJVOO-UHFFFAOYSA-N
MW332.55 g/mol
LogP4.09
Rot. Bonds5

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

5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (PubChem CID 62913949) has the molecular formula C10H10BrClF3NO and a molecular weight of 332.55 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
PubChem CID62913949
Molecular FormulaC10H10BrClF3NO
Molecular Weight332.55 g/mol
Exact Mass330.96
IUPAC Name5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESFC(F)(F)COCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C10H10BrClF3NO/c11-7-1-2-8(12)9(5-7)16-3-4-17-6-10(13,14)15/h1-2,5,16H,3-4,6H2
InChIKeyDNUXFVKRJUJVOO-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 54.09
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-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (CID 62913949) is 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is FC(F)(F)COCCNc1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The InChIKey is DNUXFVKRJUJVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3NO/c11-7-1-2-8(12)9(5-7)16-3-4-17-6-10(13,14)15/h1-2,5,16H,3-4,6H2.
What are the key properties of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline has a molecular weight of 332.55 g/mol, XLogP of 4.09, 5 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-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is sourced from PubChem (CID 62913949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).