2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one

C20H23F2NO2 — CID 101378312

IUPAC2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one
SMILESCC(C)C(N[C@H](CO)c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H23F2NO2/c1-14(2)18(23-17(13-24)15-9-5-3-6-10-15)20(21,22)19(25)16-11-7-4-8-12-16/h3-12,14,17-18,23-24H,13H2,1-2H3/t17-,18?/m1/s1
InChIKeyNKHKJOOGJPTOHR-QNSVNVJESA-N
MW347.41 g/mol
LogP3.85
Rot. Bonds8

About 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one

2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one (PubChem CID 101378312) has the molecular formula C20H23F2NO2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one
PubChem CID101378312
Molecular FormulaC20H23F2NO2
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one
SMILESCC(C)C(N[C@H](CO)c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H23F2NO2/c1-14(2)18(23-17(13-24)15-9-5-3-6-10-15)20(21,22)19(25)16-11-7-4-8-12-16/h3-12,14,17-18,23-24H,13H2,1-2H3/t17-,18?/m1/s1
InChIKeyNKHKJOOGJPTOHR-QNSVNVJESA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one with MolForge

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Related Compounds

N-Benzoyl-L-phenylalaninol
CID 852848
N-(1-Hydroxy-3-Phenylpropan-2-Yl)Benzamide
CID 100005
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 71716996
Myxochelin J11
CID 118988703
Myxochelin J12
CID 118988704
2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohexanone (1)
CID 76401529
(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
CID 76401531
2,5-Bis[4-(methylaminoethanol)benzylidene] cyclopentanone (13)
CID 76401533
N-(2-hydroxycyclohexyl)-2-(trifluoromethyl)benzamide
CID 3617392
4-(4-Fluorophenyl)-4-oxo-2-((1-phenylethyl)amino)butanoic acid
CID 3873393
3-(2-cyclopropylethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3,3,3-trifluoropropylamino)butan-2-yl]benzamide
CID 44530311
4-oxo-2-[[(1S)-1-phenylethyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 70685668

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one?
The IUPAC name of 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one (CID 101378312) is 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one.
What is the SMILES notation for 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one?
The canonical SMILES for 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one is CC(C)C(N[C@H](CO)c1ccccc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one?
The InChIKey is NKHKJOOGJPTOHR-QNSVNVJESA-N. The full InChI is InChI=1S/C20H23F2NO2/c1-14(2)18(23-17(13-24)15-9-5-3-6-10-15)20(21,22)19(25)16-11-7-4-8-12-16/h3-12,14,17-18,23-24H,13H2,1-2H3/t17-,18?/m1/s1.
What are the key properties of 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one?
2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one has a molecular weight of 347.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-methyl-1-phenylpentan-1-one is sourced from PubChem (CID 101378312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).