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

C30H30F7NO3 — CID 20803464

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (PubChem CID 20803464) has the molecular formula C30H30F7NO3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20803464
• Molecular Formula: C30H30F7NO3
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• SMILES: CC(C)OC1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)C1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F7NO3/c1-17(2)40-26-24-14-23(38-15-18-5-7-22(31)8-6-18)9-10-25(24)41-28(3,4)27(26)39-16-19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h5-14,17,26-27,38H,15-16H2,1-4H3
• InChIKey: SBXUUDJSHWPJFE-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	8.70
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]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (CID 20803464) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is CC(C)OC1c2cc(NCc3ccc(F)cc3)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]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The InChIKey is SBXUUDJSHWPJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F7NO3/c1-17(2)40-26-24-14-23(38-15-18-5-7-22(31)8-6-18)9-10-25(24)41-28(3,4)27(26)39-16-19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h5-14,17,26-27,38H,15-16H2,1-4H3.

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine has a molecular weight of 585.56 g/mol, XLogP of 8.70, 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]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).