1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene

C21H20F2INO — CID 143019244

IUPAC1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene
SMILESC=C(C)c1cc(C(C)=O)c(N)c(F)c1C.Cc1ccc(C#CI)cc1F
InChIInChI=1S/C12H14FNO.C9H6FI/c1-6(2)9-5-10(8(4)15)12(14)11(13)7(9)3;1-7-2-3-8(4-5-11)6-9(7)10/h5H,1,14H2,2-4H3;2-3,6H,1H3
InChIKeyAZHLVXJKFIPAOD-UHFFFAOYSA-N
MW467.30 g/mol
LogP5.83
Rot. Bonds2

About 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene

1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene (PubChem CID 143019244) has the molecular formula C21H20F2INO and a molecular weight of 467.30 g/mol. Its IUPAC name is 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene.

Molecular Properties

Compound Name1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene
PubChem CID143019244
Molecular FormulaC21H20F2INO
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene
SMILESC=C(C)c1cc(C(C)=O)c(N)c(F)c1C.Cc1ccc(C#CI)cc1F
InChIInChI=1S/C12H14FNO.C9H6FI/c1-6(2)9-5-10(8(4)15)12(14)11(13)7(9)3;1-7-2-3-8(4-5-11)6-9(7)10/h5H,1,14H2,2-4H3;2-3,6H,1H3
InChIKeyAZHLVXJKFIPAOD-UHFFFAOYSA-N
XLogP5.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone
CID 143019246
5-amino-N-(3-fluoro-4-methylphenyl)-2-methylbenzamide
CID 61291909
1-(2-amino-3,5-dimethylphenyl)ethanone;2,4-dimethyl-6-prop-1-en-2-ylaniline;ethane
CID 144506946
1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone
CID 143019282
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
1-(3-amino-4-iodo-2-methylphenyl)ethanone
CID 171027183
1-(4-amino-2-fluorophenyl)ethanone;hydrochloride
CID 118817764
1-[2-amino-4-(3-fluoro-4-methylphenoxy)phenyl]ethanone
CID 107168510
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
4-amino-3-fluoro-2,5-dimethylbenzoic acid
CID 84768928
2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone
CID 143013316
1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene?
The IUPAC name of 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene (CID 143019244) is 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene.
What is the SMILES notation for 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene?
The canonical SMILES for 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene is C=C(C)c1cc(C(C)=O)c(N)c(F)c1C.Cc1ccc(C#CI)cc1F.
What is the InChIKey of 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene?
The InChIKey is AZHLVXJKFIPAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO.C9H6FI/c1-6(2)9-5-10(8(4)15)12(14)11(13)7(9)3;1-7-2-3-8(4-5-11)6-9(7)10/h5H,1,14H2,2-4H3;2-3,6H,1H3.
What are the key properties of 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene?
1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene has a molecular weight of 467.30 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene is sourced from PubChem (CID 143019244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).