4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C13H17BrF3NO — CID 61491269

IUPAC4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCc1cc(Br)cc(C)c1NCCCOCC(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-9-6-11(14)7-10(2)12(9)18-4-3-5-19-8-13(15,16)17/h6-7,18H,3-5,8H2,1-2H3
InChIKeySYBHSYQBEQWKOP-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.45
Rot. Bonds6

About 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 61491269) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID61491269
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCc1cc(Br)cc(C)c1NCCCOCC(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-9-6-11(14)7-10(2)12(9)18-4-3-5-19-8-13(15,16)17/h6-7,18H,3-5,8H2,1-2H3
InChIKeySYBHSYQBEQWKOP-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.45
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 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 61491269) is 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is Cc1cc(Br)cc(C)c1NCCCOCC(F)(F)F.
What is the InChIKey of 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is SYBHSYQBEQWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-9-6-11(14)7-10(2)12(9)18-4-3-5-19-8-13(15,16)17/h6-7,18H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 340.18 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 61491269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).