N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C15H18BrF2NO — CID 107609906

IUPACN-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2cc(F)c(Br)cc2F)C2CCCOC21
InChIInChI=1S/C15H18BrF2NO/c1-15(2)13(8-4-3-5-20-14(8)15)19-12-7-10(17)9(16)6-11(12)18/h6-8,13-14,19H,3-5H2,1-2H3
InChIKeyMKTYNGUOYATWFV-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.34
Rot. Bonds2

About N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 107609906) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID107609906
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2cc(F)c(Br)cc2F)C2CCCOC21
InChIInChI=1S/C15H18BrF2NO/c1-15(2)13(8-4-3-5-20-14(8)15)19-12-7-10(17)9(16)6-11(12)18/h6-8,13-14,19H,3-5H2,1-2H3
InChIKeyMKTYNGUOYATWFV-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 107609906) is N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(Nc2cc(F)c(Br)cc2F)C2CCCOC21.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is MKTYNGUOYATWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c1-15(2)13(8-4-3-5-20-14(8)15)19-12-7-10(17)9(16)6-11(12)18/h6-8,13-14,19H,3-5H2,1-2H3.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 346.22 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 107609906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).