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

C19H13BrF3NO — CID 130385242

IUPAC(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESN[C@H]1Cc2c(ccc3cc(Br)ccc23)O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H13BrF3NO/c20-10-2-3-11-9(5-10)1-4-18-12(11)7-17(24)19(25-18)13-6-15(22)16(23)8-14(13)21/h1-6,8,17,19H,7,24H2/t17-,19+/m0/s1
InChIKeyRMHQXDTZYSOTEG-PKOBYXMFSA-N
MW408.22 g/mol
LogP5.02
Rot. Bonds1

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

(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (PubChem CID 130385242) has the molecular formula C19H13BrF3NO and a molecular weight of 408.22 g/mol. Its IUPAC name is (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.

Molecular Properties

Compound Name(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
PubChem CID130385242
Molecular FormulaC19H13BrF3NO
Molecular Weight408.22 g/mol
Exact Mass407.01
IUPAC Name(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESN[C@H]1Cc2c(ccc3cc(Br)ccc23)O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H13BrF3NO/c20-10-2-3-11-9(5-10)1-4-18-12(11)7-17(24)19(25-18)13-6-15(22)16(23)8-14(13)21/h1-6,8,17,19H,7,24H2/t17-,19+/m0/s1
InChIKeyRMHQXDTZYSOTEG-PKOBYXMFSA-N
XLogP5.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The IUPAC name of (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (CID 130385242) is (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.
What is the SMILES notation for (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The canonical SMILES for (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is N[C@H]1Cc2c(ccc3cc(Br)ccc23)O[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The InChIKey is RMHQXDTZYSOTEG-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H13BrF3NO/c20-10-2-3-11-9(5-10)1-4-18-12(11)7-17(24)19(25-18)13-6-15(22)16(23)8-14(13)21/h1-6,8,17,19H,7,24H2/t17-,19+/m0/s1.
What are the key properties of (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine has a molecular weight of 408.22 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is sourced from PubChem (CID 130385242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).