(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol

C18H23FN2O — CID 68607876

IUPAC(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1F
InChIInChI=1S/C18H23FN2O/c19-16-9-5-4-8-15(16)10-11-21-13-18(22)17(20)12-14-6-2-1-3-7-14/h1-9,17-18,21-22H,10-13,20H2/t17-,18+/m0/s1
InChIKeyWWMIHWFJJREPFX-ZWKOTPCHSA-N
MW302.39 g/mol
LogP1.89
Rot. Bonds8

About (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol (PubChem CID 68607876) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol
PubChem CID68607876
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1F
InChIInChI=1S/C18H23FN2O/c19-16-9-5-4-8-15(16)10-11-21-13-18(22)17(20)12-14-6-2-1-3-7-14/h1-9,17-18,21-22H,10-13,20H2/t17-,18+/m0/s1
InChIKeyWWMIHWFJJREPFX-ZWKOTPCHSA-N
XLogP1.89
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.89
H-Bond Donors ≤ 53
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,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol (CID 68607876) is (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol is N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1F.
What is the InChIKey of (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol?
The InChIKey is WWMIHWFJJREPFX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H23FN2O/c19-16-9-5-4-8-15(16)10-11-21-13-18(22)17(20)12-14-6-2-1-3-7-14/h1-9,17-18,21-22H,10-13,20H2/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol has a molecular weight of 302.39 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 68607876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).