4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol

C17H15F4NO3 — CID 25010106

IUPAC4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC[C@H]1CCc2cc(F)cc(-c3cc(O)c(O)cc3C(F)(F)F)c2O1
InChIInChI=1S/C17H15F4NO3/c18-9-3-8-1-2-10(7-22)25-16(8)12(4-9)11-5-14(23)15(24)6-13(11)17(19,20)21/h3-6,10,23-24H,1-2,7,22H2/t10-/m1/s1
InChIKeyQTBHTBCTTFLXPI-SNVBAGLBSA-N
MW357.30 g/mol
LogP3.58
Rot. Bonds2

About 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol

4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 25010106) has the molecular formula C17H15F4NO3 and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID25010106
Molecular FormulaC17H15F4NO3
Molecular Weight357.30 g/mol
Exact Mass357.10
IUPAC Name4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC[C@H]1CCc2cc(F)cc(-c3cc(O)c(O)cc3C(F)(F)F)c2O1
InChIInChI=1S/C17H15F4NO3/c18-9-3-8-1-2-10(7-22)25-16(8)12(4-9)11-5-14(23)15(24)6-13(11)17(19,20)21/h3-6,10,23-24H,1-2,7,22H2/t10-/m1/s1
InChIKeyQTBHTBCTTFLXPI-SNVBAGLBSA-N
XLogP3.58
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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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]-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol (CID 25010106) is 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol is NC[C@H]1CCc2cc(F)cc(-c3cc(O)c(O)cc3C(F)(F)F)c2O1.
What is the InChIKey of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is QTBHTBCTTFLXPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15F4NO3/c18-9-3-8-1-2-10(7-22)25-16(8)12(4-9)11-5-14(23)15(24)6-13(11)17(19,20)21/h3-6,10,23-24H,1-2,7,22H2/t10-/m1/s1.
What are the key properties of 4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol?
4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 357.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 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]-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 25010106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).