6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine

C13H11BrF3N3O — CID 63632583

IUPAC6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H11BrF3N3O/c14-9-2-1-8-6-12(18,4-3-7(8)5-9)10-19-11(21-20-10)13(15,16)17/h1-2,5H,3-4,6,18H2
InChIKeyROHWJZIPLPIPEQ-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.19
Rot. Bonds1

About 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine

6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine (PubChem CID 63632583) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine
PubChem CID63632583
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H11BrF3N3O/c14-9-2-1-8-6-12(18,4-3-7(8)5-9)10-19-11(21-20-10)13(15,16)17/h1-2,5H,3-4,6,18H2
InChIKeyROHWJZIPLPIPEQ-UHFFFAOYSA-N
XLogP3.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine?
The IUPAC name of 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine (CID 63632583) is 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine.
What is the SMILES notation for 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine?
The canonical SMILES for 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine is NC1(c2noc(C(F)(F)F)n2)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine?
The InChIKey is ROHWJZIPLPIPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c14-9-2-1-8-6-12(18,4-3-7(8)5-9)10-19-11(21-20-10)13(15,16)17/h1-2,5H,3-4,6,18H2.
What are the key properties of 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine?
6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine has a molecular weight of 362.15 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-naphthalen-2-amine is sourced from PubChem (CID 63632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).