[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C12H15FN3O+ — CID 9223815

IUPAC[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C#N)[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H14FN3O/c1-9(7-14)16(2)8-12(17)15-11-5-3-4-10(13)6-11/h3-6,9H,8H2,1-2H3,(H,15,17)/p+1/t9-/m0/s1
InChIKeyALURLMRWIPXETG-VIFPVBQESA-O
MW236.27 g/mol
LogP0.19
Rot. Bonds4

About [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9223815) has the molecular formula C12H15FN3O+ and a molecular weight of 236.27 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9223815
Molecular FormulaC12H15FN3O+
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C#N)[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H14FN3O/c1-9(7-14)16(2)8-12(17)15-11-5-3-4-10(13)6-11/h3-6,9H,8H2,1-2H3,(H,15,17)/p+1/t9-/m0/s1
InChIKeyALURLMRWIPXETG-VIFPVBQESA-O
XLogP0.19
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223811
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
CID 2448759
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9223749
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8846903
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
3-cyano-N-(3-fluorophenyl)propanamide
CID 82111905
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium
CID 8676462
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250377
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658601

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9223815) is [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[C@@H](C#N)[NH+](C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is ALURLMRWIPXETG-VIFPVBQESA-O. The full InChI is InChI=1S/C12H14FN3O/c1-9(7-14)16(2)8-12(17)15-11-5-3-4-10(13)6-11/h3-6,9H,8H2,1-2H3,(H,15,17)/p+1/t9-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 236.27 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9223815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).