8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine

C14H16BrF3N2O — CID 66211561

IUPAC8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O/c15-7-3-4-10(9(6-7)14(16,17)18)20-12-11(19)8-2-1-5-21-13(8)12/h3-4,6,8,11-13,20H,1-2,5,19H2
InChIKeyZJLIWOJBOITATK-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.38
Rot. Bonds2

About 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66211561) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66211561
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O/c15-7-3-4-10(9(6-7)14(16,17)18)20-12-11(19)8-2-1-5-21-13(8)12/h3-4,6,8,11-13,20H,1-2,5,19H2
InChIKeyZJLIWOJBOITATK-UHFFFAOYSA-N
XLogP3.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66211561) is 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine is NC1C2CCCOC2C1Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is ZJLIWOJBOITATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c15-7-3-4-10(9(6-7)14(16,17)18)20-12-11(19)8-2-1-5-21-13(8)12/h3-4,6,8,11-13,20H,1-2,5,19H2.
What are the key properties of 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 365.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66211561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).