(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol

C21H24Cl2F3NO2 — CID 25124726

IUPAC(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
SMILESC[C@](N)(CO)CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24Cl2F3NO2/c1-20(27,13-28)9-8-15-5-7-19(16(11-15)21(24,25)26)29-10-2-3-14-4-6-17(22)18(23)12-14/h4-7,11-12,28H,2-3,8-10,13,27H2,1H3/t20-/m1/s1
InChIKeyXWRTZXDGPJNXDM-HXUWFJFHSA-N
MW450.33 g/mol
LogP5.67
Rot. Bonds9

About (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol

(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol (PubChem CID 25124726) has the molecular formula C21H24Cl2F3NO2 and a molecular weight of 450.33 g/mol. Its IUPAC name is (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
PubChem CID25124726
Molecular FormulaC21H24Cl2F3NO2
Molecular Weight450.33 g/mol
Exact Mass449.11
IUPAC Name(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
SMILESC[C@](N)(CO)CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24Cl2F3NO2/c1-20(27,13-28)9-8-15-5-7-19(16(11-15)21(24,25)26)29-10-2-3-14-4-6-17(22)18(23)12-14/h4-7,11-12,28H,2-3,8-10,13,27H2,1H3/t20-/m1/s1
InChIKeyXWRTZXDGPJNXDM-HXUWFJFHSA-N
XLogP5.67
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.67
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-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol?
The IUPAC name of (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol (CID 25124726) is (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol?
The canonical SMILES for (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol is C[C@](N)(CO)CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol?
The InChIKey is XWRTZXDGPJNXDM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24Cl2F3NO2/c1-20(27,13-28)9-8-15-5-7-19(16(11-15)21(24,25)26)29-10-2-3-14-4-6-17(22)18(23)12-14/h4-7,11-12,28H,2-3,8-10,13,27H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol?
(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol has a molecular weight of 450.33 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol is sourced from PubChem (CID 25124726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).