N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C16H22FNO — CID 64865155

IUPACN-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccc(NC2C3CCCOC3C2(C)C)cc1F
InChIInChI=1S/C16H22FNO/c1-10-6-7-11(9-13(10)17)18-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,18H,4-5,8H2,1-3H3
InChIKeyNTYRIWRAHLDJBX-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.75
Rot. Bonds2

About N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64865155) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64865155
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC NameN-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccc(NC2C3CCCOC3C2(C)C)cc1F
InChIInChI=1S/C16H22FNO/c1-10-6-7-11(9-13(10)17)18-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,18H,4-5,8H2,1-3H3
InChIKeyNTYRIWRAHLDJBX-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64865155) is N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is Cc1ccc(NC2C3CCCOC3C2(C)C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is NTYRIWRAHLDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-10-6-7-11(9-13(10)17)18-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,18H,4-5,8H2,1-3H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 263.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64865155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).