(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol

C22H27F6NO2 — CID 162545096

About (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol

(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol (PubChem CID 162545096) has the molecular formula C22H27F6NO2 and a molecular weight of 451.45 g/mol. Its IUPAC name is (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol
• PubChem CID: 162545096
• Molecular Formula: C22H27F6NO2
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.19
• IUPAC Name: (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol
• SMILES: C[C@](N)(CO)CCc1ccc(OCCCC2=CC=C(C(F)(F)F)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H27F6NO2/c1-20(29,14-30)11-10-16-6-9-19(18(13-16)22(26,27)28)31-12-2-3-15-4-7-17(8-5-15)21(23,24)25/h4,6-7,9,13,30H,2-3,5,8,10-12,14,29H2,1H3/t20-/m1/s1
• InChIKey: BLOAODAUGDMLFS-HXUWFJFHSA-N
• XLogP: 5.72
• TPSA: 55.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol?

The IUPAC name of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol (CID 162545096) is (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol.

What is the SMILES notation for (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol?

The canonical SMILES for (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol is C[C@](N)(CO)CCc1ccc(OCCCC2=CC=C(C(F)(F)F)CC2)c(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol?

The InChIKey is BLOAODAUGDMLFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27F6NO2/c1-20(29,14-30)11-10-16-6-9-19(18(13-16)22(26,27)28)31-12-2-3-15-4-7-17(8-5-15)21(23,24)25/h4,6-7,9,13,30H,2-3,5,8,10-12,14,29H2,1H3/t20-/m1/s1.

What are the key properties of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol?

(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol has a molecular weight of 451.45 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol is sourced from PubChem (CID 162545096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).