[(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine

C13H16F3NO — CID 134408200

IUPAC[(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine
SMILESNC[C@@H]1CCCC(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1,3-4,7,11-12H,2,5-6,8,17H2/t11-,12?/m0/s1
InChIKeyZQFKQRVOSVCADD-PXYINDEMSA-N
MW259.27 g/mol
LogP3.27
Rot. Bonds2

About [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine

[(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine (PubChem CID 134408200) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine
PubChem CID134408200
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name[(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine
SMILESNC[C@@H]1CCCC(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1,3-4,7,11-12H,2,5-6,8,17H2/t11-,12?/m0/s1
InChIKeyZQFKQRVOSVCADD-PXYINDEMSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine?
The IUPAC name of [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine (CID 134408200) is [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine.
What is the SMILES notation for [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine?
The canonical SMILES for [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine is NC[C@@H]1CCCC(c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine?
The InChIKey is ZQFKQRVOSVCADD-PXYINDEMSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1,3-4,7,11-12H,2,5-6,8,17H2/t11-,12?/m0/s1.
What are the key properties of [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine?
[(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methanamine is sourced from PubChem (CID 134408200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).