[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride

C10H11ClF3NO — CID 10515061

IUPAC[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO.ClH/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7;/h1-5,8H,6,14H2;1H/t8-;/m0./s1
InChIKeyVPPLCMIALSLLGH-QRPNPIFTSA-N
MW253.65 g/mol
LogP-2.03
Rot. Bonds3

About [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride

[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride (PubChem CID 10515061) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
PubChem CID10515061
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Name[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO.ClH/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7;/h1-5,8H,6,14H2;1H/t8-;/m0./s1
InChIKeyVPPLCMIALSLLGH-QRPNPIFTSA-N
XLogP-2.03
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium
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CID 101484262
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 11220142
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
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N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
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CID 4052014

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride (CID 10515061) is [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride is [Cl-].[NH3+][C@@H](Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride?
The InChIKey is VPPLCMIALSLLGH-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H10F3NO.ClH/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7;/h1-5,8H,6,14H2;1H/t8-;/m0./s1.
What are the key properties of [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride?
[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride has a molecular weight of 253.65 g/mol, XLogP of -2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride is sourced from PubChem (CID 10515061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).