7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine

C12H9BrF3NO — CID 162527745

IUPAC7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine
SMILESNc1c(OCC(F)(F)F)ccc2ccc(Br)cc12
InChIInChI=1S/C12H9BrF3NO/c13-8-3-1-7-2-4-10(11(17)9(7)5-8)18-6-12(14,15)16/h1-5H,6,17H2
InChIKeyWTYFMTXWQADGHX-UHFFFAOYSA-N
MW320.11 g/mol
LogP4.13
Rot. Bonds2

About 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine

7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine (PubChem CID 162527745) has the molecular formula C12H9BrF3NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine.

Molecular Properties

Compound Name7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine
PubChem CID162527745
Molecular FormulaC12H9BrF3NO
Molecular Weight320.11 g/mol
Exact Mass318.98
IUPAC Name7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine
SMILESNc1c(OCC(F)(F)F)ccc2ccc(Br)cc12
InChIInChI=1S/C12H9BrF3NO/c13-8-3-1-7-2-4-10(11(17)9(7)5-8)18-6-12(14,15)16/h1-5H,6,17H2
InChIKeyWTYFMTXWQADGHX-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine?
The IUPAC name of 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine (CID 162527745) is 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine.
What is the SMILES notation for 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine?
The canonical SMILES for 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine is Nc1c(OCC(F)(F)F)ccc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine?
The InChIKey is WTYFMTXWQADGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO/c13-8-3-1-7-2-4-10(11(17)9(7)5-8)18-6-12(14,15)16/h1-5H,6,17H2.
What are the key properties of 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine?
7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine has a molecular weight of 320.11 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-amine is sourced from PubChem (CID 162527745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).