1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine

C13H14Cl2FN3 — CID 60694556

IUPAC1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
SMILESCC(NCCn1ccnc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FN3/c1-9(18-3-5-19-4-2-17-8-19)10-6-13(16)12(15)7-11(10)14/h2,4,6-9,18H,3,5H2,1H3
InChIKeyQLAQBAXWQFEKAI-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.68
Rot. Bonds5

About 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine

1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine (PubChem CID 60694556) has the molecular formula C13H14Cl2FN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
PubChem CID60694556
Molecular FormulaC13H14Cl2FN3
Molecular Weight302.18 g/mol
Exact Mass301.05
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
SMILESCC(NCCn1ccnc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FN3/c1-9(18-3-5-19-4-2-17-8-19)10-6-13(16)12(15)7-11(10)14/h2,4,6-9,18H,3,5H2,1H3
InChIKeyQLAQBAXWQFEKAI-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 75483187
N-(2-imidazol-1-ylethyl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 61326129
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
CID 19429517
1-(2,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61326541
1-(2,4-dichloro-5-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43223896
2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol
CID 61325507
N-[1-(2-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43126802
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
1-(2,4-dichloro-5-fluorophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60913070
1-(3,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61324694
1-(5-fluoro-2-pyridinyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 83117213

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine (CID 60694556) is 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine is CC(NCCn1ccnc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine?
The InChIKey is QLAQBAXWQFEKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3/c1-9(18-3-5-19-4-2-17-8-19)10-6-13(16)12(15)7-11(10)14/h2,4,6-9,18H,3,5H2,1H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine has a molecular weight of 302.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine is sourced from PubChem (CID 60694556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).