(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide

C12H13FN2O — CID 39244291

IUPAC(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C=C/c1ccc(F)c(N)c1
InChIInChI=1S/C12H13FN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7,14H2,(H,15,16)/b6-4+
InChIKeySPYCILYOESVNMU-GQCTYLIASA-N
MW220.25 g/mol
LogP1.72
Rot. Bonds4

About (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide

(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 39244291) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide
PubChem CID39244291
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C=C/c1ccc(F)c(N)c1
InChIInChI=1S/C12H13FN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7,14H2,(H,15,16)/b6-4+
InChIKeySPYCILYOESVNMU-GQCTYLIASA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide
CID 82044274
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
CID 39245266
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 39384361
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(E)-3-(3-amino-4-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 39423072
(E)-3-(3-amino-4-fluorophenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 39456290
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955162
(Z)-3-(3-amino-4-prop-2-enoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 82153029
(E)-3-(3-amino-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 39419234

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide (CID 39244291) is (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C=C/c1ccc(F)c(N)c1.
What is the InChIKey of (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is SPYCILYOESVNMU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7,14H2,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide?
(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 220.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 39244291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).