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

C22H25F6NO2 — CID 25124391

IUPAC(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
SMILESC[C@](N)(CO)CCc1ccc(OCCCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H25F6NO2/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/h4-9,13,30H,2-3,10-12,14,29H2,1H3/t20-/m1/s1
InChIKeyRTWLHFLPLFMNIK-HXUWFJFHSA-N
MW449.44 g/mol
LogP5.38
Rot. Bonds9

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

(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol (PubChem CID 25124391) has the molecular formula C22H25F6NO2 and a molecular weight of 449.44 g/mol. Its IUPAC name is (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
PubChem CID25124391
Molecular FormulaC22H25F6NO2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
SMILESC[C@](N)(CO)CCc1ccc(OCCCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H25F6NO2/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/h4-9,13,30H,2-3,10-12,14,29H2,1H3/t20-/m1/s1
InChIKeyRTWLHFLPLFMNIK-HXUWFJFHSA-N
XLogP5.38
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The IUPAC name of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol (CID 25124391) is (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol.
What is the SMILES notation for (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The canonical SMILES for (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol is C[C@](N)(CO)CCc1ccc(OCCCc2ccc(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)phenyl]propoxy]phenyl]butan-1-ol?
The InChIKey is RTWLHFLPLFMNIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25F6NO2/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/h4-9,13,30H,2-3,10-12,14,29H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol has a molecular weight of 449.44 g/mol, XLogP of 5.38, 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)phenyl]propoxy]phenyl]butan-1-ol is sourced from PubChem (CID 25124391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).