3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline

C14H16F3NO2 — CID 156732855

IUPAC3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline
SMILESC[C@H](Oc1c(N)cccc1C1=CCOCC1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-9(14(15,16)17)20-13-11(3-2-4-12(13)18)10-5-7-19-8-6-10/h2-5,9H,6-8,18H2,1H3/t9-/m0/s1
InChIKeyBZRWGTCSYOLZBN-VIFPVBQESA-N
MW287.28 g/mol
LogP3.40
Rot. Bonds3

About 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline

3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline (PubChem CID 156732855) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline
PubChem CID156732855
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline
SMILESC[C@H](Oc1c(N)cccc1C1=CCOCC1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-9(14(15,16)17)20-13-11(3-2-4-12(13)18)10-5-7-19-8-6-10/h2-5,9H,6-8,18H2,1H3/t9-/m0/s1
InChIKeyBZRWGTCSYOLZBN-VIFPVBQESA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline (CID 156732855) is 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline is C[C@H](Oc1c(N)cccc1C1=CCOCC1)C(F)(F)F.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline?
The InChIKey is BZRWGTCSYOLZBN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-9(14(15,16)17)20-13-11(3-2-4-12(13)18)10-5-7-19-8-6-10/h2-5,9H,6-8,18H2,1H3/t9-/m0/s1.
What are the key properties of 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline?
3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline has a molecular weight of 287.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline is sourced from PubChem (CID 156732855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).