(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide

C11H13FN2O — CID 82507552

IUPAC(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(F)c1CN
InChIInChI=1S/C11H13FN2O/c1-2-4-11(15)14-10-6-3-5-9(12)8(10)7-13/h2-6H,7,13H2,1H3,(H,14,15)/b4-2+
InChIKeyONDQJVDSYZNSPR-DUXPYHPUSA-N
MW208.24 g/mol
LogP1.80
Rot. Bonds3

About (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide

(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide (PubChem CID 82507552) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide
PubChem CID82507552
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(F)c1CN
InChIInChI=1S/C11H13FN2O/c1-2-4-11(15)14-10-6-3-5-9(12)8(10)7-13/h2-6H,7,13H2,1H3,(H,14,15)/b4-2+
InChIKeyONDQJVDSYZNSPR-DUXPYHPUSA-N
XLogP1.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl N-[2-(aminomethyl)-3-fluorophenyl]carbamate
CID 112738527
(Z)-N'-(2-fluorophenyl)but-2-enediamide
CID 141192476
methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476605
(E)-N-(2-benzoylphenyl)but-2-enamide
CID 20555207
2-[[(E)-but-2-enoyl]amino]benzenesulfonyl fluoride
CID 116814119
(Z)-N-phenylbut-2-enamide
CID 59909226
N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
CID 78906718
5-(but-2-enoylamino)-2,4-difluorobenzamide
CID 78952252
methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476603
N-(4-fluoro-1H-indazol-3-yl)but-2-enamide
CID 171141234
N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
CID 112729328
(2S)-2-[2-(aminomethyl)-3-fluoroanilino]-3-methylbutan-1-ol
CID 79517811

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide?
The IUPAC name of (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide (CID 82507552) is (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(F)c1CN.
What is the InChIKey of (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide?
The InChIKey is ONDQJVDSYZNSPR-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-2-4-11(15)14-10-6-3-5-9(12)8(10)7-13/h2-6H,7,13H2,1H3,(H,14,15)/b4-2+.
What are the key properties of (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide?
(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide has a molecular weight of 208.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide is sourced from PubChem (CID 82507552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).