2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate

C18H19F2NO3 — CID 160772754

IUPAC2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(F)c1.Cc1ccc(C(=O)CN)cc1F
InChIInChI=1S/C9H10FNO.C9H9FO2/c1-6-2-3-7(4-8(6)10)9(12)5-11;1-6-3-4-7(5-8(6)10)9(11)12-2/h2-4H,5,11H2,1H3;3-5H,1-2H3
InChIKeyRZNOHRZNORNHLI-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.20
Rot. Bonds3

About 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate

2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate (PubChem CID 160772754) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
PubChem CID160772754
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(F)c1.Cc1ccc(C(=O)CN)cc1F
InChIInChI=1S/C9H10FNO.C9H9FO2/c1-6-2-3-7(4-8(6)10)9(12)5-11;1-6-3-4-7(5-8(6)10)9(11)12-2/h2-4H,5,11H2,1H3;3-5H,1-2H3
InChIKeyRZNOHRZNORNHLI-UHFFFAOYSA-N
XLogP3.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
3-fluoro-N-(2-methoxyethoxy)-4-methylbenzamide
CID 79672875
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
1-(3-fluoro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 107129938
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
CID 117319477
5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107129842
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
2-(4-aminophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129670

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate (CID 160772754) is 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate is COC(=O)c1ccc(C)c(F)c1.Cc1ccc(C(=O)CN)cc1F.
What is the InChIKey of 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate?
The InChIKey is RZNOHRZNORNHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO.C9H9FO2/c1-6-2-3-7(4-8(6)10)9(12)5-11;1-6-3-4-7(5-8(6)10)9(11)12-2/h2-4H,5,11H2,1H3;3-5H,1-2H3.
What are the key properties of 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate?
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate has a molecular weight of 335.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 160772754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).