6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine

C12H13BrF3NO — CID 82711572

IUPAC6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESFC(F)(F)CONC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H13BrF3NO/c13-10-3-1-9-6-11(4-2-8(9)5-10)17-18-7-12(14,15)16/h1,3,5,11,17H,2,4,6-7H2
InChIKeyHDHIABFIHKTXDQ-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.39
Rot. Bonds3

About 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine

6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 82711572) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID82711572
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESFC(F)(F)CONC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H13BrF3NO/c13-10-3-1-9-6-11(4-2-8(9)5-10)17-18-7-12(14,15)16/h1,3,5,11,17H,2,4,6-7H2
InChIKeyHDHIABFIHKTXDQ-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 82711572) is 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is FC(F)(F)CONC1CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is HDHIABFIHKTXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c13-10-3-1-9-6-11(4-2-8(9)5-10)17-18-7-12(14,15)16/h1,3,5,11,17H,2,4,6-7H2.
What are the key properties of 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 324.14 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 82711572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).