(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile

C12H11FN2O2 — CID 98696349

IUPAC(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)COc1ccccc1F
InChIInChI=1S/C12H11FN2O2/c1-8(15)9(6-14)11(16)7-17-12-5-3-2-4-10(12)13/h2-5H,7,15H2,1H3/b9-8-
InChIKeyFRHPAWOJRSRTMB-HJWRWDBZSA-N
MW234.23 g/mol
LogP1.53
Rot. Bonds4

About (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile

(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile (PubChem CID 98696349) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile
PubChem CID98696349
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)COc1ccccc1F
InChIInChI=1S/C12H11FN2O2/c1-8(15)9(6-14)11(16)7-17-12-5-3-2-4-10(12)13/h2-5H,7,15H2,1H3/b9-8-
InChIKeyFRHPAWOJRSRTMB-HJWRWDBZSA-N
XLogP1.53
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile
CID 6216215
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
CID 16619641
1-fluoro-2-(2-methylbut-2-enoxy)benzene
CID 173024288
N-ethoxy-2-(2-fluorophenoxy)acetamide
CID 60712120
4-(2-fluorophenoxy)butan-2-one
CID 28948853
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
CID 6533680
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 98604261
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842062
1-cyclopropyl-2-(2-fluorophenoxy)ethanone
CID 63913814
1-[2-(2-fluorophenoxy)acetyl]-2-methylindole-3-carboxamide
CID 99965963

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile (CID 98696349) is (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile is C/C(N)=C(\C#N)C(=O)COc1ccccc1F.
What is the InChIKey of (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile?
The InChIKey is FRHPAWOJRSRTMB-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8(15)9(6-14)11(16)7-17-12-5-3-2-4-10(12)13/h2-5H,7,15H2,1H3/b9-8-.
What are the key properties of (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile has a molecular weight of 234.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile is sourced from PubChem (CID 98696349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).