(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one

C16H20F3NO2 — CID 11695359

IUPAC(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](N[C@@H](CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)15(12-8-4-5-9-14(12)22)20-13(10-21)11-6-2-1-3-7-11/h1-3,6-7,12-13,15,20-21H,4-5,8-10H2/t12-,13+,15-/m1/s1
InChIKeyDRNXPRGTYNACMX-VNHYZAJKSA-N
MW315.33 g/mol
LogP3.00
Rot. Bonds5

About (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one

(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one (PubChem CID 11695359) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one
PubChem CID11695359
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](N[C@@H](CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)15(12-8-4-5-9-14(12)22)20-13(10-21)11-6-2-1-3-7-11/h1-3,6-7,12-13,15,20-21H,4-5,8-10H2/t12-,13+,15-/m1/s1
InChIKeyDRNXPRGTYNACMX-VNHYZAJKSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one with MolForge

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Related Compounds

2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
2-(1-cyclopentylethylamino)-2-phenylethanol
CID 63182560
2-phenyl-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethanol
CID 64759908
(2S)-2-phenyl-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethanol
CID 107862308
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid
CID 7056707
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one (CID 11695359) is (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](N[C@@H](CO)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one?
The InChIKey is DRNXPRGTYNACMX-VNHYZAJKSA-N. The full InChI is InChI=1S/C16H20F3NO2/c17-16(18,19)15(12-8-4-5-9-14(12)22)20-13(10-21)11-6-2-1-3-7-11/h1-3,6-7,12-13,15,20-21H,4-5,8-10H2/t12-,13+,15-/m1/s1.
What are the key properties of (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one?
(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one is sourced from PubChem (CID 11695359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).