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

C23H27F6NO2 — CID 25124721

IUPAC(2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
SMILESCC[C@](N)(CO)CCc1ccc(OCCCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F6NO2/c1-2-21(30,15-31)12-11-17-7-10-20(19(14-17)23(27,28)29)32-13-3-4-16-5-8-18(9-6-16)22(24,25)26/h5-10,14,31H,2-4,11-13,15,30H2,1H3/t21-/m1/s1
InChIKeyCOVWRHOZSCRYKW-OAQYLSRUSA-N
MW463.46 g/mol
LogP5.77
Rot. Bonds10

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

(2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol (PubChem CID 25124721) has the molecular formula C23H27F6NO2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
PubChem CID25124721
Molecular FormulaC23H27F6NO2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name(2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
SMILESCC[C@](N)(CO)CCc1ccc(OCCCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F6NO2/c1-2-21(30,15-31)12-11-17-7-10-20(19(14-17)23(27,28)29)32-13-3-4-16-5-8-18(9-6-16)22(24,25)26/h5-10,14,31H,2-4,11-13,15,30H2,1H3/t21-/m1/s1
InChIKeyCOVWRHOZSCRYKW-OAQYLSRUSA-N
XLogP5.77
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.77
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-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The IUPAC name of (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol (CID 25124721) is (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol.
What is the SMILES notation for (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The canonical SMILES for (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol is CC[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-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The InChIKey is COVWRHOZSCRYKW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27F6NO2/c1-2-21(30,15-31)12-11-17-7-10-20(19(14-17)23(27,28)29)32-13-3-4-16-5-8-18(9-6-16)22(24,25)26/h5-10,14,31H,2-4,11-13,15,30H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
(2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol has a molecular weight of 463.46 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-ethyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol is sourced from PubChem (CID 25124721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).