(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one

C18H18F3NO2 — CID 11616992

IUPAC(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one
SMILESO=C(C[C@@H](N[C@@H](CO)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H18F3NO2/c19-18(20,21)17(11-16(24)14-9-5-2-6-10-14)22-15(12-23)13-7-3-1-4-8-13/h1-10,15,17,22-23H,11-12H2/t15-,17+/m0/s1
InChIKeyUCVNSWUSXFLARN-DOTOQJQBSA-N
MW337.34 g/mol
LogP3.51
Rot. Bonds7

About (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one

(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one (PubChem CID 11616992) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one
PubChem CID11616992
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one
SMILESO=C(C[C@@H](N[C@@H](CO)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H18F3NO2/c19-18(20,21)17(11-16(24)14-9-5-2-6-10-14)22-15(12-23)13-7-3-1-4-8-13/h1-10,15,17,22-23H,11-12H2/t15-,17+/m0/s1
InChIKeyUCVNSWUSXFLARN-DOTOQJQBSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one with MolForge

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Related Compounds

N-Benzoyl-L-phenylalaninol
CID 852848
4-fluoro-N-[2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 3101991
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
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 (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one?
The IUPAC name of (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one (CID 11616992) is (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one is O=C(C[C@@H](N[C@@H](CO)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one?
The InChIKey is UCVNSWUSXFLARN-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H18F3NO2/c19-18(20,21)17(11-16(24)14-9-5-2-6-10-14)22-15(12-23)13-7-3-1-4-8-13/h1-10,15,17,22-23H,11-12H2/t15-,17+/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one?
(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one has a molecular weight of 337.34 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one is sourced from PubChem (CID 11616992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).