(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide

C12H15FN2O — CID 39245266

IUPAC(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C=C/c1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7,14H2,1H3,(H,15,16)/b6-4+
InChIKeyDRRUVYNZHOZCHR-GQCTYLIASA-N
MW222.26 g/mol
LogP1.95
Rot. Bonds4

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

(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide (PubChem CID 39245266) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
PubChem CID39245266
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C=C/c1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7,14H2,1H3,(H,15,16)/b6-4+
InChIKeyDRRUVYNZHOZCHR-GQCTYLIASA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 39384361
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 39244291
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-propylprop-2-enamide
CID 82153048
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
(E)-3-(3-amino-4-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 39423072
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(Z)-3-(3-amino-4-propoxyphenyl)-N-pentylprop-2-enamide
CID 82152955
(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-propylprop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide (CID 39245266) is (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide is CCCNC(=O)/C=C/c1ccc(F)c(N)c1.
What is the InChIKey of (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide?
The InChIKey is DRRUVYNZHOZCHR-GQCTYLIASA-N. The full InChI is InChI=1S/C12H15FN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7,14H2,1H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide?
(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide has a molecular weight of 222.26 g/mol, XLogP of 1.95, 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-propylprop-2-enamide is sourced from PubChem (CID 39245266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).