3-[(2,4-difluorophenyl)methyl]oxan-4-amine

C12H15F2NO — CID 82391385

IUPAC3-[(2,4-difluorophenyl)methyl]oxan-4-amine
SMILESNC1CCOCC1Cc1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12H,3-5,7,15H2
InChIKeyQAEMSPOWVPUCSG-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.87
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]oxan-4-amine

3-[(2,4-difluorophenyl)methyl]oxan-4-amine (PubChem CID 82391385) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]oxan-4-amine
PubChem CID82391385
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name3-[(2,4-difluorophenyl)methyl]oxan-4-amine
SMILESNC1CCOCC1Cc1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12H,3-5,7,15H2
InChIKeyQAEMSPOWVPUCSG-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]oxan-4-amine?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]oxan-4-amine (CID 82391385) is 3-[(2,4-difluorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]oxan-4-amine?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]oxan-4-amine is NC1CCOCC1Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]oxan-4-amine?
The InChIKey is QAEMSPOWVPUCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12H,3-5,7,15H2.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]oxan-4-amine?
3-[(2,4-difluorophenyl)methyl]oxan-4-amine has a molecular weight of 227.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 82391385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).