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

C12H12Cl2FN3 — CID 62999160

IUPAC1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
SMILESCC(NCc1cnc[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2FN3/c1-7(17-5-8-4-16-6-18-8)9-2-12(15)11(14)3-10(9)13/h2-4,6-7,17H,5H2,1H3,(H,16,18)
InChIKeyIVRFMFLTRHISJR-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.71
Rot. Bonds4

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

1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine (PubChem CID 62999160) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
PubChem CID62999160
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
SMILESCC(NCc1cnc[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2FN3/c1-7(17-5-8-4-16-6-18-8)9-2-12(15)11(14)3-10(9)13/h2-4,6-7,17H,5H2,1H3,(H,16,18)
InChIKeyIVRFMFLTRHISJR-UHFFFAOYSA-N
XLogP3.71
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62762989
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 63001802
1-(2,4-dichloro-5-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43223896
(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 81353258
1-(2-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232432
1-(2,5-dichlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65230546
1-(3-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62761205
1-(1,3-dimethylpyrazol-4-yl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 63379017
(1R)-1-(3-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 81366280
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine (CID 62999160) is 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine is CC(NCc1cnc[nH]1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
The InChIKey is IVRFMFLTRHISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-7(17-5-8-4-16-6-18-8)9-2-12(15)11(14)3-10(9)13/h2-4,6-7,17H,5H2,1H3,(H,16,18).
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine has a molecular weight of 288.15 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 62999160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).