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

C36H41F6NO3 — CID 20803424

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (PubChem CID 20803424) has the molecular formula C36H41F6NO3 and a molecular weight of 649.72 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• PubChem CID: 20803424
• Molecular Formula: C36H41F6NO3
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.30
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
• SMILES: Cc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O3)cc1
• InChI: InChI=1S/C36H41F6NO3/c1-23-9-11-25(12-10-23)21-43-29-13-14-31-30(20-29)32(44-16-15-24-7-5-4-6-8-24)33(34(2,3)46-31)45-22-26-17-27(35(37,38)39)19-28(18-26)36(40,41)42/h9-14,17-20,24,32-33,43H,4-8,15-16,21-22H2,1-3H3
• InChIKey: HZDPKJRNLXAVIW-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	10.43
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-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (CID 20803424) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is Cc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O3)cc1.

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

The InChIKey is HZDPKJRNLXAVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6NO3/c1-23-9-11-25(12-10-23)21-43-29-13-14-31-30(20-29)32(44-16-15-24-7-5-4-6-8-24)33(34(2,3)46-31)45-22-26-17-27(35(37,38)39)19-28(18-26)36(40,41)42/h9-14,17-20,24,32-33,43H,4-8,15-16,21-22H2,1-3H3.

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine has a molecular weight of 649.72 g/mol, XLogP of 10.43, 10 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-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).