(E)-3-fluoro-2-(methylamino)but-2-enenitrile

C5H7FN2 — CID 170066928

IUPAC(E)-3-fluoro-2-(methylamino)but-2-enenitrile
SMILESCN/C(C#N)=C(\C)F
InChIInChI=1S/C5H7FN2/c1-4(6)5(3-7)8-2/h8H,1-2H3/b5-4+
InChIKeyXTPNMYICFKZMIA-SNAWJCMRSA-N
MW114.12 g/mol
LogP0.93
Rot. Bonds1

About (E)-3-fluoro-2-(methylamino)but-2-enenitrile

(E)-3-fluoro-2-(methylamino)but-2-enenitrile (PubChem CID 170066928) has the molecular formula C5H7FN2 and a molecular weight of 114.12 g/mol. Its IUPAC name is (E)-3-fluoro-2-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-fluoro-2-(methylamino)but-2-enenitrile
PubChem CID170066928
Molecular FormulaC5H7FN2
Molecular Weight114.12 g/mol
Exact Mass114.06
IUPAC Name(E)-3-fluoro-2-(methylamino)but-2-enenitrile
SMILESCN/C(C#N)=C(\C)F
InChIInChI=1S/C5H7FN2/c1-4(6)5(3-7)8-2/h8H,1-2H3/b5-4+
InChIKeyXTPNMYICFKZMIA-SNAWJCMRSA-N
XLogP0.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.12
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-fluoro-2-(methylamino)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-ethyl-3-(methylamino)but-2-enedinitrile
CID 12558801
(E)-2,3-difluorobut-2-ene
CID 59928419
acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
CID 144776157
(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile
CID 12558767
[(Z)-1,2-dicyano-2-(cyanoamino)ethenyl]cyanamide
CID 132595102
(E,2E)-2-ethylidene-4-(methylamino)pent-3-enenitrile
CID 146318029
(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
CID 144775844
acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
CID 144776492
(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
CID 89404265
S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate
CID 18918107
[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate
CID 156506793
(2E)-3-[3-(1,1-difluoroethyl)-5-(4-methylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile;1,1,1-trifluoroethane
CID 144775843

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-(methylamino)but-2-enenitrile?
The IUPAC name of (E)-3-fluoro-2-(methylamino)but-2-enenitrile (CID 170066928) is (E)-3-fluoro-2-(methylamino)but-2-enenitrile.
What is the SMILES notation for (E)-3-fluoro-2-(methylamino)but-2-enenitrile?
The canonical SMILES for (E)-3-fluoro-2-(methylamino)but-2-enenitrile is CN/C(C#N)=C(\C)F.
What is the InChIKey of (E)-3-fluoro-2-(methylamino)but-2-enenitrile?
The InChIKey is XTPNMYICFKZMIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H7FN2/c1-4(6)5(3-7)8-2/h8H,1-2H3/b5-4+.
What are the key properties of (E)-3-fluoro-2-(methylamino)but-2-enenitrile?
(E)-3-fluoro-2-(methylamino)but-2-enenitrile has a molecular weight of 114.12 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-(methylamino)but-2-enenitrile is sourced from PubChem (CID 170066928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).