2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine

C12H13ClFN3 — CID 107977894

IUPAC2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine
SMILESCn1cnc(C(N)Cc2cccc(Cl)c2F)c1
InChIInChI=1S/C12H13ClFN3/c1-17-6-11(16-7-17)10(15)5-8-3-2-4-9(13)12(8)14/h2-4,6-7,10H,5,15H2,1H3
InChIKeyOPNPSNXFUQBVIY-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.46
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine

2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine (PubChem CID 107977894) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine
PubChem CID107977894
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine
SMILESCn1cnc(C(N)Cc2cccc(Cl)c2F)c1
InChIInChI=1S/C12H13ClFN3/c1-17-6-11(16-7-17)10(15)5-8-3-2-4-9(13)12(8)14/h2-4,6-7,10H,5,15H2,1H3
InChIKeyOPNPSNXFUQBVIY-UHFFFAOYSA-N
XLogP2.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-1-(1-propylimidazol-2-yl)ethanamine
CID 82805348
2-(3-chloro-2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 82806473
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)ethanamine
CID 114023214
2-(3-chloro-2-fluorophenyl)-1-(2-ethylpyrazol-3-yl)ethanamine
CID 82806876
2-(3-chloro-2-fluorophenyl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 82806137
1-(3-chloro-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 82806467
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-amine
CID 82805455
2-(3-chloro-2-fluorophenyl)-1-(5-chloro-2-fluorophenyl)ethanamine
CID 102858038
1-(2-chloro-3-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanamine
CID 102866438
2-(3-chloro-2-fluorophenyl)-1-(4-ethylphenyl)ethanamine
CID 82806145
2-(furan-2-yl)-1-(1-methylimidazol-4-yl)ethanamine
CID 107977095
2-(3-chloro-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
CID 102867085

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine (CID 107977894) is 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine is Cn1cnc(C(N)Cc2cccc(Cl)c2F)c1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The InChIKey is OPNPSNXFUQBVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-17-6-11(16-7-17)10(15)5-8-3-2-4-9(13)12(8)14/h2-4,6-7,10H,5,15H2,1H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine?
2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanamine is sourced from PubChem (CID 107977894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).