N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine

C12H14F3NO3S — CID 63364024

IUPACN-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
SMILESO=S(=O)(c1ccccc1NC1CCCOC1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-6-2-1-5-10(11)16-9-4-3-7-19-8-9/h1-2,5-6,9,16H,3-4,7-8H2
InChIKeyDXGPFQBHYXQAMK-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.57
Rot. Bonds3

About N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine

N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine (PubChem CID 63364024) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
PubChem CID63364024
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC NameN-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
SMILESO=S(=O)(c1ccccc1NC1CCCOC1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-6-2-1-5-10(11)16-9-4-3-7-19-8-9/h1-2,5-6,9,16H,3-4,7-8H2
InChIKeyDXGPFQBHYXQAMK-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
The IUPAC name of N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine (CID 63364024) is N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine is O=S(=O)(c1ccccc1NC1CCCOC1)C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
The InChIKey is DXGPFQBHYXQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-6-2-1-5-10(11)16-9-4-3-7-19-8-9/h1-2,5-6,9,16H,3-4,7-8H2.
What are the key properties of N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine has a molecular weight of 309.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine is sourced from PubChem (CID 63364024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).