(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one

C14H19FN2O — CID 139311599

IUPAC(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C14H19FN2O/c1-14(2,3)12(16)13(18)17-7-9-4-5-11(15)6-10(9)8-17/h4-6,12H,7-8,16H2,1-3H3/t12-/m1/s1
InChIKeyCFPVWYBIFIRQLW-GFCCVEGCSA-N
MW250.32 g/mol
LogP2.04
Rot. Bonds1

About (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one

(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 139311599) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
PubChem CID139311599
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C14H19FN2O/c1-14(2,3)12(16)13(18)17-7-9-4-5-11(15)6-10(9)8-17/h4-6,12H,7-8,16H2,1-3H3/t12-/m1/s1
InChIKeyCFPVWYBIFIRQLW-GFCCVEGCSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one (CID 139311599) is (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is CFPVWYBIFIRQLW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-14(2,3)12(16)13(18)17-7-9-4-5-11(15)6-10(9)8-17/h4-6,12H,7-8,16H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 250.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 139311599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).