(2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine

C24H22F3NO2 — CID 166887969

IUPAC(2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine
SMILESN[C@H]1Cc2cc(C3CCOCC3)c3ccccc3c2O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H22F3NO2/c25-19-12-21(27)20(26)11-18(19)24-22(28)10-14-9-17(13-5-7-29-8-6-13)15-3-1-2-4-16(15)23(14)30-24/h1-4,9,11-13,22,24H,5-8,10,28H2/t22-,24+/m0/s1
InChIKeyHSROTUZIJFJGFH-LADGPHEKSA-N
MW413.44 g/mol
LogP5.15
Rot. Bonds2

About (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine

(2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine (PubChem CID 166887969) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine.

Molecular Properties

Compound Name(2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine
PubChem CID166887969
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name(2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine
SMILESN[C@H]1Cc2cc(C3CCOCC3)c3ccccc3c2O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H22F3NO2/c25-19-12-21(27)20(26)11-18(19)24-22(28)10-14-9-17(13-5-7-29-8-6-13)15-3-1-2-4-16(15)23(14)30-24/h1-4,9,11-13,22,24H,5-8,10,28H2/t22-,24+/m0/s1
InChIKeyHSROTUZIJFJGFH-LADGPHEKSA-N
XLogP5.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine?
The IUPAC name of (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine (CID 166887969) is (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine.
What is the SMILES notation for (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine?
The canonical SMILES for (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine is N[C@H]1Cc2cc(C3CCOCC3)c3ccccc3c2O[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine?
The InChIKey is HSROTUZIJFJGFH-LADGPHEKSA-N. The full InChI is InChI=1S/C24H22F3NO2/c25-19-12-21(27)20(26)11-18(19)24-22(28)10-14-9-17(13-5-7-29-8-6-13)15-3-1-2-4-16(15)23(14)30-24/h1-4,9,11-13,22,24H,5-8,10,28H2/t22-,24+/m0/s1.
What are the key properties of (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine?
(2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine has a molecular weight of 413.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-(oxan-4-yl)-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromen-3-amine is sourced from PubChem (CID 166887969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).