(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile

C22H17F3N2O2 — CID 166887651

IUPAC(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
SMILESCCOc1cc2c3c(ccc2cc1C#N)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C22H17F3N2O2/c1-2-28-21-8-13-11(5-12(21)10-26)3-4-20-14(13)7-19(27)22(29-20)15-6-17(24)18(25)9-16(15)23/h3-6,8-9,19,22H,2,7,27H2,1H3/t19-,22+/m0/s1
InChIKeyDGVXPCREQZZZRT-SIKLNZKXSA-N
MW398.38 g/mol
LogP4.53
Rot. Bonds3

About (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile

(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile (PubChem CID 166887651) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
PubChem CID166887651
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
SMILESCCOc1cc2c3c(ccc2cc1C#N)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C22H17F3N2O2/c1-2-28-21-8-13-11(5-12(21)10-26)3-4-20-14(13)7-19(27)22(29-20)15-6-17(24)18(25)9-16(15)23/h3-6,8-9,19,22H,2,7,27H2,1H3/t19-,22+/m0/s1
InChIKeyDGVXPCREQZZZRT-SIKLNZKXSA-N
XLogP4.53
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
The IUPAC name of (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile (CID 166887651) is (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile.
What is the SMILES notation for (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
The canonical SMILES for (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile is CCOc1cc2c3c(ccc2cc1C#N)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3.
What is the InChIKey of (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
The InChIKey is DGVXPCREQZZZRT-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-2-28-21-8-13-11(5-12(21)10-26)3-4-20-14(13)7-19(27)22(29-20)15-6-17(24)18(25)9-16(15)23/h3-6,8-9,19,22H,2,7,27H2,1H3/t19-,22+/m0/s1.
What are the key properties of (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile has a molecular weight of 398.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile is sourced from PubChem (CID 166887651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).