1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine

C11H13ClFN — CID 105000748

IUPAC1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine
SMILESC=CC(NCC)c1cccc(F)c1Cl
InChIInChI=1S/C11H13ClFN/c1-3-10(14-4-2)8-6-5-7-9(13)11(8)12/h3,5-7,10,14H,1,4H2,2H3
InChIKeyNDDAGDJTAOQTHS-UHFFFAOYSA-N
MW213.68 g/mol
LogP3.32
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine

1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine (PubChem CID 105000748) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine
PubChem CID105000748
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine
SMILESC=CC(NCC)c1cccc(F)c1Cl
InChIInChI=1S/C11H13ClFN/c1-3-10(14-4-2)8-6-5-7-9(13)11(8)12/h3,5-7,10,14H,1,4H2,2H3
InChIKeyNDDAGDJTAOQTHS-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032410
N-[(2-chloro-3-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827914
N-[(2-chloro-3-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 115859759
N-[(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 115801146
1-(5-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 114894862
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017361
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-pyridin-4-ylethanamine
CID 81454386
1-(2-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032691
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylpentan-1-amine
CID 107893373
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 81453728
1-(2-chloro-3-fluorophenyl)-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 115839959
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-(furan-2-yl)ethanamine
CID 105029261

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine (CID 105000748) is 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine is C=CC(NCC)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine?
The InChIKey is NDDAGDJTAOQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-3-10(14-4-2)8-6-5-7-9(13)11(8)12/h3,5-7,10,14H,1,4H2,2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine?
1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine has a molecular weight of 213.68 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 105000748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).