(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol

C18H22FNO2 — CID 164685791

IUPAC(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)C([C@@H](O)c1ccc(F)cc1)N(O)Cc1ccccc1
InChIInChI=1S/C18H22FNO2/c1-13(2)17(18(21)15-8-10-16(19)11-9-15)20(22)12-14-6-4-3-5-7-14/h3-11,13,17-18,21-22H,12H2,1-2H3/t17?,18-/m0/s1
InChIKeyOEGZDVJZBQBOJZ-ZVAWYAOSSA-N
MW303.38 g/mol
LogP3.78
Rot. Bonds6

About (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol

(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol (PubChem CID 164685791) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol
PubChem CID164685791
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)C([C@@H](O)c1ccc(F)cc1)N(O)Cc1ccccc1
InChIInChI=1S/C18H22FNO2/c1-13(2)17(18(21)15-8-10-16(19)11-9-15)20(22)12-14-6-4-3-5-7-14/h3-11,13,17-18,21-22H,12H2,1-2H3/t17?,18-/m0/s1
InChIKeyOEGZDVJZBQBOJZ-ZVAWYAOSSA-N
XLogP3.78
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol?
The IUPAC name of (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol (CID 164685791) is (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol.
What is the SMILES notation for (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol?
The canonical SMILES for (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol is CC(C)C([C@@H](O)c1ccc(F)cc1)N(O)Cc1ccccc1.
What is the InChIKey of (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol?
The InChIKey is OEGZDVJZBQBOJZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-13(2)17(18(21)15-8-10-16(19)11-9-15)20(22)12-14-6-4-3-5-7-14/h3-11,13,17-18,21-22H,12H2,1-2H3/t17?,18-/m0/s1.
What are the key properties of (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol?
(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol has a molecular weight of 303.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 164685791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).