(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine

C20H17F3N2O — CID 130392030

IUPAC(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine
SMILESCOc1ccc2ccc3c(c2c1)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)N3
InChIInChI=1S/C20H17F3N2O/c1-26-11-4-2-10-3-5-19-13(12(10)6-11)8-18(24)20(25-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20,25H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyGJDYPEGKTRVHKC-AZUAARDMSA-N
MW358.36 g/mol
LogP4.30
Rot. Bonds2

About (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine

(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine (PubChem CID 130392030) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine.

Molecular Properties

Compound Name(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine
PubChem CID130392030
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine
SMILESCOc1ccc2ccc3c(c2c1)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)N3
InChIInChI=1S/C20H17F3N2O/c1-26-11-4-2-10-3-5-19-13(12(10)6-11)8-18(24)20(25-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20,25H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyGJDYPEGKTRVHKC-AZUAARDMSA-N
XLogP4.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
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)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine?
The IUPAC name of (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine (CID 130392030) is (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine.
What is the SMILES notation for (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine?
The canonical SMILES for (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine is COc1ccc2ccc3c(c2c1)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)N3.
What is the InChIKey of (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine?
The InChIKey is GJDYPEGKTRVHKC-AZUAARDMSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-26-11-4-2-10-3-5-19-13(12(10)6-11)8-18(24)20(25-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20,25H,8,24H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine?
(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine has a molecular weight of 358.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine is sourced from PubChem (CID 130392030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).