4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one

C22H35F2NO2 — CID 11689508

IUPAC4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one
SMILESCCCCCCCCC(=O)C(F)(F)C(N[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C22H35F2NO2/c1-4-5-6-7-8-12-15-20(27)22(23,24)21(17(2)3)25-19(16-26)18-13-10-9-11-14-18/h9-11,13-14,17,19,21,25-26H,4-8,12,15-16H2,1-3H3/t19-,21?/m0/s1
InChIKeyYRVYLXCRBKPBCZ-ZQRQZVKFSA-N
MW383.52 g/mol
LogP5.29
Rot. Bonds14

About 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one

4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one (PubChem CID 11689508) has the molecular formula C22H35F2NO2 and a molecular weight of 383.52 g/mol. Its IUPAC name is 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one.

Molecular Properties

Compound Name4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one
PubChem CID11689508
Molecular FormulaC22H35F2NO2
Molecular Weight383.52 g/mol
Exact Mass383.26
IUPAC Name4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one
SMILESCCCCCCCCC(=O)C(F)(F)C(N[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C22H35F2NO2/c1-4-5-6-7-8-12-15-20(27)22(23,24)21(17(2)3)25-19(16-26)18-13-10-9-11-14-18/h9-11,13-14,17,19,21,25-26H,4-8,12,15-16H2,1-3H3/t19-,21?/m0/s1
InChIKeyYRVYLXCRBKPBCZ-ZQRQZVKFSA-N
XLogP5.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one with MolForge

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Related Compounds

1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone
CID 51719
(Z,12R)-12-hydroxy-N-[(1S)-1-phenylethyl]octadec-9-enamide
CID 49864759
(2S,3R)-3-amino-3-cyclooctyl-2-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 44381981
(12R)-12-Hydroxy-N-[(1R)-1-phenylethyl]octadec-9-enamide
CID 49864758
trans-(1S,2S)-5,5-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]-2-phenylcyclohexane-1-carboxamide
CID 145979181
N-[(1R)-2-hydroxy-1-phenylethyl]octanamide
CID 44382914
(S)-4,4-difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
CID 18758299
4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
CID 9814730
Zafuleptine
CID 68789
(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide
CID 162643233
ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
CID 15953650
(2R)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)hexan-1-ol
CID 122585267

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one?
The IUPAC name of 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one (CID 11689508) is 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one.
What is the SMILES notation for 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one?
The canonical SMILES for 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one is CCCCCCCCC(=O)C(F)(F)C(N[C@@H](CO)c1ccccc1)C(C)C.
What is the InChIKey of 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one?
The InChIKey is YRVYLXCRBKPBCZ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H35F2NO2/c1-4-5-6-7-8-12-15-20(27)22(23,24)21(17(2)3)25-19(16-26)18-13-10-9-11-14-18/h9-11,13-14,17,19,21,25-26H,4-8,12,15-16H2,1-3H3/t19-,21?/m0/s1.
What are the key properties of 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one?
4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one has a molecular weight of 383.52 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one is sourced from PubChem (CID 11689508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).