7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C13H14BrF3N2O — CID 115511947

IUPAC7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF3N2O/c14-8-5-6(13(15,16)17)1-2-9(8)19-11-10(18)7-3-4-20-12(7)11/h1-2,5,7,10-12,19H,3-4,18H2
InChIKeyPJZDRNORUFWTPA-UHFFFAOYSA-N
MW351.17 g/mol
LogP2.99
Rot. Bonds2

About 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 115511947) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID115511947
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC Name7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF3N2O/c14-8-5-6(13(15,16)17)1-2-9(8)19-11-10(18)7-3-4-20-12(7)11/h1-2,5,7,10-12,19H,3-4,18H2
InChIKeyPJZDRNORUFWTPA-UHFFFAOYSA-N
XLogP2.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 115511947) is 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine is NC1C2CCOC2C1Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is PJZDRNORUFWTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c14-8-5-6(13(15,16)17)1-2-9(8)19-11-10(18)7-3-4-20-12(7)11/h1-2,5,7,10-12,19H,3-4,18H2.
What are the key properties of 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 351.17 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-bromo-4-(trifluoromethyl)phenyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 115511947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).