3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C22H16F3NO3 — CID 166887973

IUPAC3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESN[C@H]1Cc2cc(-c3cccc(C(=O)O)c3)ccc2O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H16F3NO3/c23-16-10-18(25)17(24)9-15(16)21-19(26)8-14-7-12(4-5-20(14)29-21)11-2-1-3-13(6-11)22(27)28/h1-7,9-10,19,21H,8,26H2,(H,27,28)/t19-,21+/m0/s1
InChIKeyZTDJPXGNJANVMW-PZJWPPBQSA-N
MW399.37 g/mol
LogP4.47
Rot. Bonds3

About 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid

3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 166887973) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid
PubChem CID166887973
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESN[C@H]1Cc2cc(-c3cccc(C(=O)O)c3)ccc2O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H16F3NO3/c23-16-10-18(25)17(24)9-15(16)21-19(26)8-14-7-12(4-5-20(14)29-21)11-2-1-3-13(6-11)22(27)28/h1-7,9-10,19,21H,8,26H2,(H,27,28)/t19-,21+/m0/s1
InChIKeyZTDJPXGNJANVMW-PZJWPPBQSA-N
XLogP4.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The IUPAC name of 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 166887973) is 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The canonical SMILES for 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid is N[C@H]1Cc2cc(-c3cccc(C(=O)O)c3)ccc2O[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The InChIKey is ZTDJPXGNJANVMW-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-16-10-18(25)17(24)9-15(16)21-19(26)8-14-7-12(4-5-20(14)29-21)11-2-1-3-13(6-11)22(27)28/h1-7,9-10,19,21H,8,26H2,(H,27,28)/t19-,21+/m0/s1.
What are the key properties of 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 399.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 166887973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).