N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine

C12H15F2N — CID 115899500

IUPACN-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine
SMILESC=CCCNC(C)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2N/c1-3-4-7-15-9(2)11-6-5-10(13)8-12(11)14/h3,5-6,8-9,15H,1,4,7H2,2H3
InChIKeyVADRKGSZUSFODV-UHFFFAOYSA-N
MW211.25 g/mol
LogP3.19
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine

N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine (PubChem CID 115899500) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine
PubChem CID115899500
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine
SMILESC=CCCNC(C)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2N/c1-3-4-7-15-9(2)11-6-5-10(13)8-12(11)14/h3,5-6,8-9,15H,1,4,7H2,2H3
InChIKeyVADRKGSZUSFODV-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine 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

1-(2,4-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 43177273
N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113261034
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 97358724
(2S)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-2-ol
CID 93082006
N-[1-(2,6-difluorophenyl)ethyl]but-3-en-1-amine
CID 115900114
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
(2R)-1-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]propan-2-ol
CID 93082005
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
CID 115901843
N-[(1S)-1-(2-methylphenyl)ethyl]but-3-en-1-amine
CID 81374868
4-[1-(2,4-difluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 66092240
1-(2,4-difluorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43178928

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine (CID 115899500) is N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine is C=CCCNC(C)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine?
The InChIKey is VADRKGSZUSFODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N/c1-3-4-7-15-9(2)11-6-5-10(13)8-12(11)14/h3,5-6,8-9,15H,1,4,7H2,2H3.
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine?
N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine has a molecular weight of 211.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 115899500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).