3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline

C14H19BrF3NO — CID 65490632

IUPAC3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
SMILESCC(C)CCOCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NO/c1-10(2)3-5-20-6-4-19-13-8-11(14(16,17)18)7-12(15)9-13/h7-10,19H,3-6H2,1-2H3
InChIKeyQNUGYLQGWKQADS-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.94
Rot. Bonds7

About 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline

3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 65490632) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
PubChem CID65490632
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
SMILESCC(C)CCOCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NO/c1-10(2)3-5-20-6-4-19-13-8-11(14(16,17)18)7-12(15)9-13/h7-10,19H,3-6H2,1-2H3
InChIKeyQNUGYLQGWKQADS-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.94
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 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline (CID 65490632) is 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline is CC(C)CCOCCNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is QNUGYLQGWKQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-10(2)3-5-20-6-4-19-13-8-11(14(16,17)18)7-12(15)9-13/h7-10,19H,3-6H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 354.21 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65490632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).