4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol

C19H22F3NO2 — CID 13120386

IUPAC4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol
SMILESOC(CCNCCc1ccccc1)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3NO2/c20-19(21,22)16-7-4-8-18(13-16)25-14-17(24)10-12-23-11-9-15-5-2-1-3-6-15/h1-8,13,17,23-24H,9-12,14H2
InChIKeyASUFIXIKESPMQY-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.67
Rot. Bonds9

About 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol

4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol (PubChem CID 13120386) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol
PubChem CID13120386
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol
SMILESOC(CCNCCc1ccccc1)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3NO2/c20-19(21,22)16-7-4-8-18(13-16)25-14-17(24)10-12-23-11-9-15-5-2-1-3-6-15/h1-8,13,17,23-24H,9-12,14H2
InChIKeyASUFIXIKESPMQY-UHFFFAOYSA-N
XLogP3.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.67
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 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol?
The IUPAC name of 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol (CID 13120386) is 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol.
What is the SMILES notation for 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol?
The canonical SMILES for 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol is OC(CCNCCc1ccccc1)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol?
The InChIKey is ASUFIXIKESPMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2/c20-19(21,22)16-7-4-8-18(13-16)25-14-17(24)10-12-23-11-9-15-5-2-1-3-6-15/h1-8,13,17,23-24H,9-12,14H2.
What are the key properties of 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol?
4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol has a molecular weight of 353.38 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol is sourced from PubChem (CID 13120386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).