1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone

C13H14FN3O — CID 116547180

IUPAC1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
SMILESCCn1ccnc1CC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H14FN3O/c1-2-17-6-5-16-13(17)8-12(18)9-3-4-11(15)10(14)7-9/h3-7H,2,8,15H2,1H3
InChIKeyMKTQDLAYHFTGIG-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.05
Rot. Bonds4

About 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone

1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone (PubChem CID 116547180) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
PubChem CID116547180
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
SMILESCCn1ccnc1CC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H14FN3O/c1-2-17-6-5-16-13(17)8-12(18)9-3-4-11(15)10(14)7-9/h3-7H,2,8,15H2,1H3
InChIKeyMKTQDLAYHFTGIG-UHFFFAOYSA-N
XLogP2.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744270
1-(3-chloro-4-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79743921
2-(1-ethylimidazol-2-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 115783615
2-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)ethanone
CID 115783583
1-(3-bromo-4-methylphenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 115783528
1-(3-chlorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744909
2-(1-ethylimidazol-2-yl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81274194
1-[3-(difluoromethoxy)phenyl]-2-(1-ethylimidazol-2-yl)ethanone
CID 115783554
1-(4-fluoro-3-methoxyphenyl)-2-(1-propylimidazol-2-yl)ethanone
CID 115784828
1-(4-aminophenyl)-2-(1-propylimidazol-2-yl)ethanone
CID 22938877
1-(4-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 107996510
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone?
The IUPAC name of 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone (CID 116547180) is 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone is CCn1ccnc1CC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone?
The InChIKey is MKTQDLAYHFTGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-2-17-6-5-16-13(17)8-12(18)9-3-4-11(15)10(14)7-9/h3-7H,2,8,15H2,1H3.
What are the key properties of 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone?
1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone has a molecular weight of 247.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone is sourced from PubChem (CID 116547180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).