4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol

C17H15F4NO2 — CID 70301922

IUPAC4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol
SMILESNC[C@H]1CCc2cc(F)cc(-c3ccc(O)cc3C(F)(F)F)c2O1
InChIInChI=1S/C17H15F4NO2/c18-10-5-9-1-3-12(8-22)24-16(9)14(6-10)13-4-2-11(23)7-15(13)17(19,20)21/h2,4-7,12,23H,1,3,8,22H2/t12-/m1/s1
InChIKeyXKNKMSMSNVBRPM-GFCCVEGCSA-N
MW341.30 g/mol
LogP3.87
Rot. Bonds2

About 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol

4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol (PubChem CID 70301922) has the molecular formula C17H15F4NO2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol
PubChem CID70301922
Molecular FormulaC17H15F4NO2
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol
SMILESNC[C@H]1CCc2cc(F)cc(-c3ccc(O)cc3C(F)(F)F)c2O1
InChIInChI=1S/C17H15F4NO2/c18-10-5-9-1-3-12(8-22)24-16(9)14(6-10)13-4-2-11(23)7-15(13)17(19,20)21/h2,4-7,12,23H,1,3,8,22H2/t12-/m1/s1
InChIKeyXKNKMSMSNVBRPM-GFCCVEGCSA-N
XLogP3.87
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol (CID 70301922) is 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol is NC[C@H]1CCc2cc(F)cc(-c3ccc(O)cc3C(F)(F)F)c2O1.
What is the InChIKey of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol?
The InChIKey is XKNKMSMSNVBRPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F4NO2/c18-10-5-9-1-3-12(8-22)24-16(9)14(6-10)13-4-2-11(23)7-15(13)17(19,20)21/h2,4-7,12,23H,1,3,8,22H2/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol?
4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol has a molecular weight of 341.30 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 70301922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).