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

C16H21F2NO — CID 103584683

IUPACN-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1cc(F)c(NC2C3CCCOC3C2(C)C)cc1F
InChIInChI=1S/C16H21F2NO/c1-9-7-12(18)13(8-11(9)17)19-14-10-5-4-6-20-15(10)16(14,2)3/h7-8,10,14-15,19H,4-6H2,1-3H3
InChIKeySUGKHRCKLILQCD-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.89
Rot. Bonds2

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

N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 103584683) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID103584683
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1cc(F)c(NC2C3CCCOC3C2(C)C)cc1F
InChIInChI=1S/C16H21F2NO/c1-9-7-12(18)13(8-11(9)17)19-14-10-5-4-6-20-15(10)16(14,2)3/h7-8,10,14-15,19H,4-6H2,1-3H3
InChIKeySUGKHRCKLILQCD-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 103584683) is N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is Cc1cc(F)c(NC2C3CCCOC3C2(C)C)cc1F.
What is the InChIKey of N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is SUGKHRCKLILQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-9-7-12(18)13(8-11(9)17)19-14-10-5-4-6-20-15(10)16(14,2)3/h7-8,10,14-15,19H,4-6H2,1-3H3.
What are the key properties of N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 281.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 103584683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).