N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C15H18Cl2FNO — CID 83076223

IUPACN-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2c(Cl)cc(F)cc2Cl)C2CCCOC21
InChIInChI=1S/C15H18Cl2FNO/c1-15(2)13(9-4-3-5-20-14(9)15)19-12-10(16)6-8(18)7-11(12)17/h6-7,9,13-14,19H,3-5H2,1-2H3
InChIKeyVRMATGOIOXHKKR-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.75
Rot. Bonds2

About N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 83076223) has the molecular formula C15H18Cl2FNO and a molecular weight of 318.22 g/mol. Its IUPAC name is N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID83076223
Molecular FormulaC15H18Cl2FNO
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC NameN-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2c(Cl)cc(F)cc2Cl)C2CCCOC21
InChIInChI=1S/C15H18Cl2FNO/c1-15(2)13(9-4-3-5-20-14(9)15)19-12-10(16)6-8(18)7-11(12)17/h6-7,9,13-14,19H,3-5H2,1-2H3
InChIKeyVRMATGOIOXHKKR-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 83076223) is N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(Nc2c(Cl)cc(F)cc2Cl)C2CCCOC21.
What is the InChIKey of N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is VRMATGOIOXHKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO/c1-15(2)13(9-4-3-5-20-14(9)15)19-12-10(16)6-8(18)7-11(12)17/h6-7,9,13-14,19H,3-5H2,1-2H3.
What are the key properties of N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 318.22 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 83076223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).