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

C20H16F3NO2 — CID 130385251

IUPAC(2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESCOc1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C20H16F3NO2/c1-25-11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(26-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyKGBMSMHIQJKLGU-AZUAARDMSA-N
MW359.35 g/mol
LogP4.27
Rot. Bonds2

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

(2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (PubChem CID 130385251) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.

Molecular Properties

Compound Name(2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
PubChem CID130385251
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name(2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESCOc1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C20H16F3NO2/c1-25-11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(26-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyKGBMSMHIQJKLGU-AZUAARDMSA-N
XLogP4.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.27
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 (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The IUPAC name of (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (CID 130385251) is (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.
What is the SMILES notation for (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The canonical SMILES for (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is COc1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3.
What is the InChIKey of (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The InChIKey is KGBMSMHIQJKLGU-AZUAARDMSA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-25-11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(26-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
(2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine has a molecular weight of 359.35 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is sourced from PubChem (CID 130385251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).