(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

C23H21F3N2O2 — CID 130391940

IUPAC(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESN[C@H]1Cc2c(ccc3cc(N4CCOCC4)ccc23)O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H21F3N2O2/c24-18-12-20(26)19(25)10-17(18)23-21(27)11-16-15-3-2-14(28-5-7-29-8-6-28)9-13(15)1-4-22(16)30-23/h1-4,9-10,12,21,23H,5-8,11,27H2/t21-,23+/m0/s1
InChIKeyKEEYJPHDGQFLMG-JTHBVZDNSA-N
MW414.43 g/mol
LogP4.10
Rot. Bonds2

About (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (PubChem CID 130391940) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.

Molecular Properties

Compound Name(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
PubChem CID130391940
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESN[C@H]1Cc2c(ccc3cc(N4CCOCC4)ccc23)O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H21F3N2O2/c24-18-12-20(26)19(25)10-17(18)23-21(27)11-16-15-3-2-14(28-5-7-29-8-6-28)9-13(15)1-4-22(16)30-23/h1-4,9-10,12,21,23H,5-8,11,27H2/t21-,23+/m0/s1
InChIKeyKEEYJPHDGQFLMG-JTHBVZDNSA-N
XLogP4.10
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The IUPAC name of (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (CID 130391940) is (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.
What is the SMILES notation for (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The canonical SMILES for (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is N[C@H]1Cc2c(ccc3cc(N4CCOCC4)ccc23)O[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The InChIKey is KEEYJPHDGQFLMG-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-18-12-20(26)19(25)10-17(18)23-21(27)11-16-15-3-2-14(28-5-7-29-8-6-28)9-13(15)1-4-22(16)30-23/h1-4,9-10,12,21,23H,5-8,11,27H2/t21-,23+/m0/s1.
What are the key properties of (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine has a molecular weight of 414.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is sourced from PubChem (CID 130391940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).