(2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

C21H18F3NO3 — CID 126456388

IUPAC(2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESCOc1cc2ccc3c(c2cc1OC)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C21H18F3NO3/c1-26-19-5-10-3-4-18-12(11(10)8-20(19)27-2)7-17(25)21(28-18)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21H,7,25H2,1-2H3/t17-,21+/m0/s1
InChIKeyNXPAPTOHRVIGJL-LAUBAEHRSA-N
MW389.37 g/mol
LogP4.28
Rot. Bonds3

About (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

(2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (PubChem CID 126456388) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.

Molecular Properties

Compound Name(2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
PubChem CID126456388
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name(2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESCOc1cc2ccc3c(c2cc1OC)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C21H18F3NO3/c1-26-19-5-10-3-4-18-12(11(10)8-20(19)27-2)7-17(25)21(28-18)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21H,7,25H2,1-2H3/t17-,21+/m0/s1
InChIKeyNXPAPTOHRVIGJL-LAUBAEHRSA-N
XLogP4.28
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.28
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)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The IUPAC name of (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (CID 126456388) is (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.
What is the SMILES notation for (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The canonical SMILES for (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is COc1cc2ccc3c(c2cc1OC)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)O3.
What is the InChIKey of (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The InChIKey is NXPAPTOHRVIGJL-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-26-19-5-10-3-4-18-12(11(10)8-20(19)27-2)7-17(25)21(28-18)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21H,7,25H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
(2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine has a molecular weight of 389.37 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is sourced from PubChem (CID 126456388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).