3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine

C30H31F6NO3 — CID 20803439

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (PubChem CID 20803439) has the molecular formula C30H31F6NO3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• PubChem CID: 20803439
• Molecular Formula: C30H31F6NO3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• SMILES: CCOC1c2cc(NCc3ccccc3C)ccc2OC(C)(C)C1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H31F6NO3/c1-5-38-26-24-15-23(37-16-20-9-7-6-8-18(20)2)10-11-25(24)40-28(3,4)27(26)39-17-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h6-15,26-27,37H,5,16-17H2,1-4H3
• InChIKey: LKNKFLLCZGEFNH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (CID 20803439) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is CCOC1c2cc(NCc3ccccc3C)ccc2OC(C)(C)C1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The InChIKey is LKNKFLLCZGEFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6NO3/c1-5-38-26-24-15-23(37-16-20-9-7-6-8-18(20)2)10-11-25(24)40-28(3,4)27(26)39-17-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h6-15,26-27,37H,5,16-17H2,1-4H3.

What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine has a molecular weight of 567.57 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).