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

C29H29F6NO3 — CID 20803450

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (PubChem CID 20803450) has the molecular formula C29H29F6NO3 and a molecular weight of 553.54 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• PubChem CID: 20803450
• Molecular Formula: C29H29F6NO3
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.21
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• SMILES: COC1c2cc(NCc3ccccc3C)ccc2OC(C)(C)C1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F6NO3/c1-17-7-5-6-8-19(17)15-36-22-9-10-24-23(14-22)25(37-4)26(27(2,3)39-24)38-16-18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h5-14,25-26,36H,15-16H2,1-4H3
• InChIKey: HULLHWOZDGKJSV-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	8.09
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-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (CID 20803450) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-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-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is COC1c2cc(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-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The InChIKey is HULLHWOZDGKJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6NO3/c1-17-7-5-6-8-19(17)15-36-22-9-10-24-23(14-22)25(37-4)26(27(2,3)39-24)38-16-18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h5-14,25-26,36H,15-16H2,1-4H3.

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine has a molecular weight of 553.54 g/mol, XLogP of 8.09, 7 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-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).