3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline

C20H20F4N2O — CID 90253235

IUPAC3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline
SMILESC=C(Nc1ccc(F)c([C@]2(C)COC[C@H]2C)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20F4N2O/c1-12-10-27-11-19(12,3)16-8-15(5-6-17(16)21)26-13(2)18-7-4-14(9-25-18)20(22,23)24/h4-9,12,26H,2,10-11H2,1,3H3/t12-,19-/m1/s1
InChIKeyGBWISBPIIDUEFK-CWTRNNRKSA-N
MW380.39 g/mol
LogP5.25
Rot. Bonds4

About 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline

3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline (PubChem CID 90253235) has the molecular formula C20H20F4N2O and a molecular weight of 380.39 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline
PubChem CID90253235
Molecular FormulaC20H20F4N2O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline
SMILESC=C(Nc1ccc(F)c([C@]2(C)COC[C@H]2C)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20F4N2O/c1-12-10-27-11-19(12,3)16-8-15(5-6-17(16)21)26-13(2)18-7-4-14(9-25-18)20(22,23)24/h4-9,12,26H,2,10-11H2,1,3H3/t12-,19-/m1/s1
InChIKeyGBWISBPIIDUEFK-CWTRNNRKSA-N
XLogP5.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline?
The IUPAC name of 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline (CID 90253235) is 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline is C=C(Nc1ccc(F)c([C@]2(C)COC[C@H]2C)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline?
The InChIKey is GBWISBPIIDUEFK-CWTRNNRKSA-N. The full InChI is InChI=1S/C20H20F4N2O/c1-12-10-27-11-19(12,3)16-8-15(5-6-17(16)21)26-13(2)18-7-4-14(9-25-18)20(22,23)24/h4-9,12,26H,2,10-11H2,1,3H3/t12-,19-/m1/s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline?
3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline has a molecular weight of 380.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethyloxolan-3-yl]-4-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 90253235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).