[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium

C10H13FNO+ — CID 6940475

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
SMILESCC[C@H]([NH3+])C(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m0/s1
InChIKeyCDIAJVCXLAGRBM-VIFPVBQESA-O
MW182.22 g/mol
LogP1.03
Rot. Bonds3

About [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium

[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium (PubChem CID 6940475) has the molecular formula C10H13FNO+ and a molecular weight of 182.22 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
PubChem CID6940475
Molecular FormulaC10H13FNO+
Molecular Weight182.22 g/mol
Exact Mass182.10
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
SMILESCC[C@H]([NH3+])C(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m0/s1
InChIKeyCDIAJVCXLAGRBM-VIFPVBQESA-O
XLogP1.03
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
1-(4-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 116923852
1-(4-fluorophenyl)-2-nitrobutan-1-one
CID 11665643
2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
CID 141384133
2-butan-2-yloxy-1-(4-fluorophenyl)ethanone
CID 60902739
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
CID 174893820
2-ethyl-1-(4-fluorophenyl)-2-methoxybutan-1-one
CID 116747607
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium (CID 6940475) is [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium is CC[C@H]([NH3+])C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium?
The InChIKey is CDIAJVCXLAGRBM-VIFPVBQESA-O. The full InChI is InChI=1S/C10H12FNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium?
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium has a molecular weight of 182.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 6940475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).